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Journal articles on the topic 'Polarizability. Electronegativity'

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Published: 2 June 2025

Last updated: 19 July 2025

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Nagle, Jeffrey K. "Atomic polarizability and electronegativity." Journal of the American Chemical Society 112, no. 12 (1990): 4741–47. http://dx.doi.org/10.1021/ja00168a019.

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Thombre, D. B. "STUDY OF GLASS FORMERS ON BASICS OF OPTICAL ELECTRONEGATIVITY." INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT 07, no. 12 (2023): 1–11. http://dx.doi.org/10.55041/ijsrem27609.

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Concept of electronegativity is used by so many researchers to study Refractive index, Band energy, Dielectric constant, Metallization criterion, Basicity, Oxide ion polarizability, Bond ionicity, Third order non-linear optical susceptibility to study so many glass systems. Here the concept of optical electronegativity is used to study these parameters in glass formers. It is observed that on decreasing the values of optical electronegativity; optical band energy, metallization criterion, and bond ionicity decreases; where as optical dielectric constant, optical basicity, oxide ion polarizability refractive index and third order non linear optical susceptibility increases. All glass forming oxides are according to Pauling's packing rule, Goldschmidt radius ratio rule, Zachariasen's random network theory and rules for formation of glass and Sun’s single bond strength theory. For glass formers radius ratio rc/ra = 0.14-0.40, [except P2O5] and single bond strength greater than 90 Kcal/mol. Key Words: Band energy, Basicity, Optical dielectric constant, Oxide ion polarizability, Refractive index.

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Wang, Xiao Li, Da Wei Yu, Xu Han, and Xin Yu Zhao. "Research on Oxyfluoride Glasses in Material Engineering with Optical Basicity and Electronic Polarizability." Advanced Materials Research 568 (September 2012): 336–39. http://dx.doi.org/10.4028/www.scientific.net/amr.568.336.

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In material engineering, oxyfluoride glasses have a great important potential application in NLO. The optical basicity and electronic polarizability of oxyfluoride glasses have been evaluated on the basis of the optical electronegativity. The estimated values are in good agreement with previous experimental values. Furthermore, we introduce optical electronegativity of oxyfluoride glasses to predict the glass transition temperature Tg of oxyfluoride glasses. The present investigation suggests that the glass transition temperature Tg decreases with increasing optical electronegativity.

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GHOSH, DULAL C., and KARTICK GUPTA. "A NEW SCALE OF ELECTRONEGATIVITY OF 54 ELEMENTS OF PERIODIC TABLE BASED ON POLARIZABILITY OF ATOMS." Journal of Theoretical and Computational Chemistry 05, no. 04 (2006): 895–911. http://dx.doi.org/10.1142/s0219633606002726.

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A polarizability (α) based new scale of electronegativity (χ) is proposed. The basic algorithm is suggested by exploiting the fact that both polarizability and electronegativity are periodic properties and they are connected by an inverse relationship. Relying upon their express behavior along the periods of the periodic table, a general and straightforward relation between χ and α is suggested as χ = m(1/α)1/3 + c, where m and c are constants. The constants m and c are evaluated by least square fitting by plotting χ vs. (1/α)1/3 for each period separately. Thereafter, the suggested equation is used to evaluate the electronegativity, χ, of 54 elements from H to Xe in terms of least square fitted m and c, and a new set of atomic polarizabilities are computed by Ghosh and Biswas. The evaluated electronegativities exhibit periodicity of groups and periods and reproduce the silicon rule and the expected trend of variation of the electronegativities of d block transition metals. The evaluated electronegativities of the present semiempirical method are quite comparable with those computed by the rigorous mathematical method of Robles and Bartolotti. The efficacy of the new scale is also tested by computing the bond energy of a number of compounds. We have proposed a new formula relating the bond energy with the electronegativity difference. The proposed relation is given by D AB - 〈D AB 〉= 3.8866Δχ + 0.0422, where 〈D AA 〉 = (D AA D BB )1/2, Δχ represents the electronegativity difference, and D AA , D BB , and D AB are the bond energies of homonuclear A–A, B–B, and hetero-nuclear A–B molecules. A comparative study of bond energies evaluated through the proposed relation, determined experimentally, and evaluated through other relations is also furnished. It is demonstrated that the proposed relation of computing the bond energy in terms of Δχ yields good bond energy values. Results demonstrate that the new polarizability based empirical scale of electronegativity is a fairly successful venture.

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Roy, Ramkinkar, A. K. Chandra, and Sourav Pal. "Correlation of Polarizability, Hardness, and Electronegativity: Polyatomic Molecules." Journal of Physical Chemistry 98, no. 41 (1994): 10447–50. http://dx.doi.org/10.1021/j100092a011.

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Thombre, D. B. "Study of Conditional Glass Formers (II) on Basics of Optical Electronegativity." INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT 07, no. 12 (2023): 1–11. http://dx.doi.org/10.55041/ijsrem27610.

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Concept of Electronegativity is used by so many researchers to calculate Refractive index Band energy, Dielectric constant, Metallization criterion, Basicity, Oxide ion polarizability, Bond ionicity, Third order non-linear optical susceptibility to study the so many glass systems. Here the concept of optical electronegativity is used to study these parameters for conditional glass formers refer as (II) of group V(A,B) and VI(A,B). They are Ta2O5, Nb2O5, V2O5, Cr2O3, Bi2O3, TeO2, MoO3, As2O3, WO3, Se2O3. It is observed that on decreasing the values of optical electronegativity, optical band energy, metallization criterion, and bond iconicity decreases; and optical dielectric constant, optical basicity, oxide ion polarizability refractive index, third order non linear optical susceptibility increases. All conditional glass forming oxides (II) are according to Pauling's packing rule, Goldschmidt radius ratio rule, Zachariasen's random network theory and rules for formation of glass and Sun’s single bond strength theory. For Conditional glass formers (II) radius ratio rc/ra = 0.250-0.492, [except Bi2O3 (0.75) & TeO2 (0.87)] and single bond strength greater than 90 Kcal/mol. According to Sun’s, high bond strength oxides are not good glass formers because they themselves do not forms glass; but when they forms small ring in the melt of these materials which would result in easy crystallization. Key Words: Refractive index Band energy, Dielectric constant, Metallization criterion, Basicity, Oxide ion polarizability, Bond ionicity, Third order non-liner optical susceptibility.

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Reddy, R. R., Y. Nazeer Ahammed, K. Rama Gopal, P. Abdul Azeem, T. V. R. Rao, and P. Mallikarjuna Reddy. "Optical electronegativity, bulk modulus and electronic polarizability of materials." Optical Materials 14, no. 4 (2000): 355–58. http://dx.doi.org/10.1016/s0925-3467(00)00004-5.

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Thombre, D. B. "Study of Conditional Glass Formers (I) on Basics of Optical Electronegativity." INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT 07, no. 11 (2023): 1–11. http://dx.doi.org/10.55041/ijsrem27351.

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Concept of Electronegativity is used by so many researchers to calculate Refractive index, Band energy, Dielectric constant, Metallization criterion, Basicity, Oxide ion polarizability, Bond ionicity, Third order non-linear optical susceptibility to study the so many glass systems. Here the concept of optical electronegativity is used to study these parameters for conditional glass formers referred as (1) taken from group III (A,B) and IV (A,B); they are Y2O3, HfO2, ZrO2, Sc2O3, TiO2, Al2O3, In2O3, Ga2O3, and SnO2. It is observed that optical band energy, metallization criterion, and bond iconicity decreases; and optical dielectric constant, optical basicity, oxide ion polarizability refractive index and third order non linear optical susceptibility increases. All conditional glass formers (I) oxides are according to Pauling's packing rule, Goldschmidt radius ratio rule, Zachariasen's random network theory, rules for formation of glass and Sun’s single bond strength theory. For conditional glass formers (I) radius ratio rc/ra = 0.40-0.75 and single bond strength greater than 90 Kcal/mol. According to Sun’s, high bond strength oxides are not good glass formers because they themselves do not forms glass; but when they forms small ring in the melt of these materials which result in easy crystallization. Key Words: Refractive index Band energy, Dielectric constant, Metallization criterion, Basicity, Oxide ion polarizability, Bond ionicity, Third order non-liner optical susceptibility.

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Cook, IB, M. Sadek, and B. Ternai. "Caveat Regarding the Use of Substituent Parameters in Statistical Analyses of Molecular Properties. I. The Interdependence of Field, Resonance, Electronegativity and Polarizability Effects." Australian Journal of Chemistry 42, no. 2 (1989): 259. http://dx.doi.org/10.1071/ch9890259.

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lt is shown that several frequently employed electronegativity ( α1), field ( σF) and resonance ( σR) parameters are substantially interdependent for most of the commonly used substituents. Substituents are shown to belong to two categories, In which the first atom of the group is a first row (FR) or non-first row (NFR) atom, The degree, of interdependence of the three parameters increases markedly when the two substituent types are treated separately, although it is found that, for NFR groups, σF and σx alone are highly correlated, in contrast to FR groups, where σR contributes significantly to the interdependence equations. The disparate behaviour of FR and NFR substituent types is partly reconciled by the inclusion of a polarizability parameter (σx). Evidence is presented which indicates that σF is the parameter which is constitutionally dependent on the other three, although the dependence seems not to be completely causative, but partially fortuitous. Implications for the quantitative analysis of molecular processes at positions close to the substituent where electronegativity and polarizability effects are believed to operate, are discussed.

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Kaya, Savas, and Mihai V. Putz. "Atoms-in-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory." Molecules 27, no. 24 (2022): 8825. http://dx.doi.org/10.3390/molecules27248825.

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The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.

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Dimitriu, Mihaela, Liliana-Mihaela Ivan, and Dana-Ortansa Dorohoi. "Electro-Optical Parameters of Some Benzene Derivatives obtained by Molecular Orbital Calculations." Revista de Chimie 59, no. 2 (2008): 216–19. http://dx.doi.org/10.37358/rc.08.2.1737.

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A series of structural and physico � chemical properties of some monosubstituted halogene � derivatives of benzene were analyzed by using HyperChem software package. The bond lengths, the angle between the covalent bonds, atomic charges, the symmetry class, the energies of the ground and excited states, the dipole moments, the polarizabilities, the wavelengths of the electronic transitions and the corresponding oscillator strengths have been obtained and correlated with experimental data published for the studied compounds. The computed molecular polarizability a is directly correlated with the measured halogene atomic electronegativity. A polynomial dependence of order two was evidenced between the valence vibration wavenumber of C-X bond, experimentally determined and the computed polarizability.

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Daoud, Salah, and Abdelhakim Latreche. "Optical properties and electronic polarizability of boron-antimonide semiconductor." International Journal of Physical Research 5, no. 2 (2017): 43. http://dx.doi.org/10.14419/ijpr.v5i2.7910.

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The high-frequency and static dielectric constants, the reflex index, the total optical electronegativity difference, the bulk modulus, the micro-hardness, the plasmon energy and the electronic polarizability of cubic zincblende boron-antimonide semiconductor have been estimated by using some empirical formulas. These parameters are analyzed by comparing them against the available experimental and theoretical data. In general, our obtained results agree well with other theoretical data from the literature.

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Khan, Mohammad Firoz, Ridwan Bin Rashid, Md Yeunus Mian, Mohammad S. Rahman, and Mohammad A. Rashid. "Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole." Bangladesh Pharmaceutical Journal 19, no. 1 (2016): 9–14. http://dx.doi.org/10.3329/bpj.v19i1.29229.

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A computational study of medium effect on solvation free energy, dipole moment, polarizability, hyperpolarizability and different molecular properties like chemical hardness & softness, chemical potential, electronegativity and electrophilicity index of metronidazole have been reported in this paper. Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G (d,p) basis set was applied for gas phase and solution. The effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties were calculated by employing Solvation Model on Density (SMD). The solvation free energies and dipole moment of metronidazole were found to be increased in nonpolar to polar solvents. The dipole moment of metronidazole was higher in different solvent than that of the gas phase. Moreover, from non-polar to polar solvents the chemical potential, electronegativity and electrophilicity index were increased. On the other hand, opposite relation was found in the case of chemical hardness and softness. The results obtained in this study may lead to understand the stability and reactivity of metronidazole and the results will be of assistance to use the title molecule as reaction intermediates and pharmaceuticals.Bangladesh Pharmaceutical Journal 19(1): 9-14, 2016

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Firoz Khan, Mohammad, Ridwan Bin Rashid, Shahidul M. Islam, and Mohammad A. Rashid. "Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole." Sultan Qaboos University Journal for Science [SQUJS] 21, no. 2 (2016): 89. http://dx.doi.org/10.24200/squjs.vol21iss2pp89-101.

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Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO) energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of 2-methylimidazole. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems, namely water, dimethylsulfoxide (DMSO), n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2)-N(1), C(4)-C(5) and N(1)-H(7) bond lengths and N(1)-C(5)-C(4) bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

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Khan, Mohammad Firoz, Ridwan Bin Rashid, Muhammed Mahfuzur Rahman, Md Al Faruk, Md Mustafezur Rahman, and Mohammad A. Rashid. "EFFECTS OF SOLVENT POLARITY ON SOLVATION FREE ENERGY, DIPOLE MOMENT, POLARIZABILITY, HYPERPOLARIZABILITY AND MOLECULAR REACTIVITY OF ASPIRIN." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 2 (2017): 217. http://dx.doi.org/10.22159/ijpps.2017v9i2.15853.

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Objective: The aim of the study is to explore the effects of solvent polarity on solvation free energy, dipole moment, polarizability, first order hyperpolarizability and different molecular properties like chemical hardness and softness, chemical potential, electronegativity, electrophilicity index of aspirin which may lead to better understand the reactivity and stability of aspirin in different solvent systems.Methods: Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G(d,p) basis set was employed to conduct all type of calculations for both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems namely water, methanol, ethanol and n-octanol.Results: The solvation energies steadily increased as the dielectric constant was decreased i.e. free energy increases with decreasing polarity of the solvent. The dipole moment of aspirin was found to be increased when going from non-polar to polar solvents. The dipole moment of aspirin was higher in different solvents than that of the gas phase. The polarizability and first order hyperpolarizability were also increased with the increasing dielectric constant of the solvent. Moreover, ongoing from non-polar to polar solvent the chemical potential, electronegativity and electrophilicity index were increased except in n-octanol. The chemical potential, electronegativity and electrophilicity index of aspirin in n-octanol was higher than that of ethanol. On the other hand, chemical hardness was increased with decreasing polarity of the solvent and the inverse relation was found in the case of softness.Conclusion: The calculated solvation free energy, dipole moment, polarizability, first order hyperpolarizability and molecular properties found in this study may lead to the understanding of stability and reactivity of aspirin in different solvent systems.

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Daoud, Salah. "Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap." International Journal of Physical Research 5, no. 2 (2017): 79. http://dx.doi.org/10.14419/ijpr.v5i2.8314.

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The object of this work is to study the correction between the optical, mechanical and thermal properties of boron arsenide (BAs) material and its experimental optical energy gap. The index of refraction, the high-frequency dielectric constant, the optical electronegativity, the bulk modulus, the micro-hardness, the plasmon energy, the Debye temperature, the melting temperature and the electronic polarizability of BAs were estimated from its energy gap. The results obtained are analyzed in comparison with available experimental and other theoretical data. My obtained results of the reflective index and the dielectric constant agree well with other theoretical data; whereas the bulk modulus, the microhardness, the Debye temperature, and the melting temperature are slightly lower than the experimental and other theoretical data. The electronic polarizability is slightly different than other theoretical ones from the literature.

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Khan, Mohammad Firoz, Ridwan Bin Rashid, Md Aslam Hossain, and Mohammad A. Rashid. "Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)." Dhaka University Journal of Pharmaceutical Sciences 16, no. 1 (2017): 1–9. http://dx.doi.org/10.3329/dujps.v16i1.33376.

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Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in six solvent systems namely water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbontetrachloride. The solvation free energy of betulin increases with decreasing polarity of the solvent. No systematic trend of hyperpolarizability with solvent polarity is found. Molecular electrostatic potential (MESP) and Mulliken population analysis (MPA) reveal that the most possible sites for nucleophilic attack are C30, H76 and H77 and electrophilic attack are O1 and O2 among the atoms in betulin. However, the dipole moment, polarizability, chemical potential, electronegativity and electrophilicity index of betulin increase on going from non-polar to polar solvents. Chemical hardness was also increased with decreasing polarity of the solvent and opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of betulin in different solvent systems.Dhaka Univ. J. Pharm. Sci. 16(1): 1-9, 2017 (June)

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Morad, Razieh. "Nonlinear Optical Properties of Organic Molecules: A DFT Study." Journal of Physics: Conference Series 2970, no. 1 (2025): 012001. https://doi.org/10.1088/1742-6596/2970/1/012001.

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Abstract The organic materials have attracted many attentions particularly in terms of their nonlinear optical (NLO) performance, due to their growing and prospective applications in possible photonic devices. In this study, we used the density functional theory to study the polarizability (<α>), the anisotropy of the polarizability (<Δα>), ground- state dipole moment (μ) and the first-order hyperpolarizability (β) of the lycopene, caffeine and capsaicin molecules. We used the B3LYP levels of the theory with 6-311G(d,p) basis set. Also, the electronic properties of molecules, such as the electron density map, the highest occupied orbital, and the lowest unoccupied orbital were calculated. The quantum chemical descriptor of molecules such as HOMO-LUMO energy gap (ΔE), electron affinity (A), ionization potential (I), global hardness (η), electronegativity (χ), chemical potential (π), and global electrophilicity index (ω) are investigated.

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Hati, Sanchita, and Dipankar Datta. "Electronegativity and Static Electric Dipole Polarizability of Atomic Species. A Semiempirical Relation." Journal of Physical Chemistry 99, no. 27 (1995): 10742–46. http://dx.doi.org/10.1021/j100027a011.

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Reddy, R. R., Y. Nazeer Ahammed, P. Abdul Azeem, K. Rama Gopal, and T. V. R. Rao. "Electronic polarizability and optical basicity properties of oxide glasses through average electronegativity." Journal of Non-Crystalline Solids 286, no. 3 (2001): 169–80. http://dx.doi.org/10.1016/s0022-3093(01)00481-1.

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Gough, Kathleen M., Margaret M. Yacowar, Richard H. Cleve, and Jason R. Dwyer. "Analysis of molecular polarizabilities and polarizability derivatives in H2, N2, F2, CO, and HF, with the theory of atoms in molecules." Canadian Journal of Chemistry 74, no. 6 (1996): 1139–44. http://dx.doi.org/10.1139/v96-128.

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Ab initio molecular orbital calculations have been performed on the title molecules at the SCF-HF and MP2 levels to obtain molecular polarizabilities and the derivatives associated with bond stretch. The wave functions from these calculations have been analyzed with the theory of atoms in molecules (AIM). Both the polarizability and its derivative are successfully reconstructed from AIM terms representing the transfer of charge between atoms (CT = charge transfer) and the rearrangement of charge within an atomic basin (AD = atomic dipole). The results for the diatomics are compared to each other and to the alkanes studied previously. Equilibrium polarizabilities are qualitatively explained with reference to atomic electronegativity and type of bonding. While derivatives of the mean molecular polarizability differ by a factor of two at most, individual contributions vary by an order of magnitude. The derivatives along the bond axis for H2 are ΔCT = 2.06 and ΔAD = −0.62 × 10−30 C m/V, while for N2 they are ΔCT = 13.77 and ΔAD = −10.00 × 10−30 C m/V. The common feature observed is that as the induced dipole due to charge transfer increases, the induced dipole due to changes in the atomic dipole also increases and opposes it. Key words: diatomic molecules, molecular polarizability, molecular polarizability derivative, theory of atoms in molecules, ab initio molecular orbital calculations.

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Reddy, R. R., Y. Nazeer Ahammed, K. Rama Gopal, P. Abdul Azeem, and T. V. R. Rao. "Correlation between optical basicity, electronegativity and electronic polarizability for some oxides and oxysalts." Optical Materials 12, no. 4 (1999): 425–28. http://dx.doi.org/10.1016/s0925-3467(98)00083-4.

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Kazemi, S., N. Zabarjad Shiraz, M. Samadizadeh, and A. Ezabadi. "Evaluation of the structure and characteristics of circumtrindene derivatives: a DFT study." Журнал структурной химии 63, no. 3 (2022): 258. http://dx.doi.org/10.26902/jsc_id88691.

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The structures and properties of circumtrindene derivatives were studied at M062X/6-31+G(d,p) level of theory. The UV spectra of compounds were simulated by TD DFT methods. The calculated values of λmax (344 nm to 403 nm) were attributed to HOMO to LUMO electronic transitions of compounds. The frontier molecular orbitals have been studied based on NBO calculations and the results were used to estimate the HOMO—LUMO energy gap, ionization potential, electron affinity, electronegativity, electrophilicity index, global hardness, softness, and chemical potential of the compounds. Among the studied derivatives, the structure containing pyridine and furan rings possessed the highest ionization energy (9.007 eV), electron affinity (2.667 eV), electronegativity (5.837 eV), and was the most polar molecule. In addition, compound 7 had the smallest chemical potential (–5.837 eV), polarizability (328.560 a.u.) and the lowest energy levels of HOMO (–8.3672 eV) and LUMO (–3.3062 eV) orbitals. While the derivative having pyrrole rings had the highest softness (0.172 e/V), chemical potential (–4.272 eV), and the greatest λmax (403 nm) in the UV spectrum. In addition, this compound had the lowest hardness (2.912 eV), ionization energy (7.184 eV) and electronegativity (4.272 eV). Also, the aromaticity of individual rings was evaluated by calculating NICS and HOMHED indices. The NICS results showed that the peripheral 6-membered rings represented the best aromatic properties.

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Sumalatha, P., N. Muralikrishna, K. V. Padmavathi, and M. Subbarao. "Non-Linear Optical Properties and Global Reactivity Descriptors by ab initio Hartree-Fock (H.F.) Calculations of Simple Coumarins." Science & Technology Journal 9, no. 2 (2021): 7–20. http://dx.doi.org/10.22232/stj.2021.09.02.01.

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In this present analysis, the measurement of optimized molecular structure and molecular hyperpolarizability (βtotal) of simple coumarin molecules were investigated using the HF method at 6-311G basis set level Gaussian09W. The measured nonlinear optical parameters (NLO); polarizability (α), the anisotropy of the polarizability (Δα), and first-order molecular hyperpolarizability (βtotal) of the studied coumarins indicate promising optical properties. The energy difference between HOMO and LUMO helped determine the molecular descriptors; global hardness (η), softness (σ) electronegativity (χ) Chemical potential (μ), and electrophilicity index (ω) in gas and different solvents. The molecular hyperpolarizability (βtotal) and descriptors that have been calculated in the solvent medium were taken into consideration through the Polarizable Continuum Model (PCM), This study shows the high static hyperpolarizability exhibited by HNR, FXT, and CNT and offers the potential the materials may have for NLO devices. The molecular descriptors, hardness, and chemical potential values are high for CNT and UCAcompared to other studied coumarins. This suggested that CNT and CA have the most significant chemical potential resistance to change the number of electrons among the other molecules.

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Cook, IB. "Caveat Regarding the Use of Substituent Parameters in Statistical Analyses of Molecular Properties. II. Case Study : 13 N.M.R. of 2-Substituted Pyridines and Monosubstituted Benzenes." Australian Journal of Chemistry 42, no. 9 (1989): 1493. http://dx.doi.org/10.1071/ch9891493.

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Carbon-13 n.m.r. substituent chemical shifts of equivalent positions on monosubstituted benzenes and 2-substituted pyridines are analysed by multiple linear regression on combinations of a field, resonance, electronegativity and three polarizability parameters. The ortho and meta positions of the 2-pyridine and benzene series are poorly described by σF and σR parameters, but a much improved fit is obtained when σx and/or a bond polarizability parameter σ α,(C-X) are included. The mechanism of shift formation differs markedly between the two systems when the C2, C4 and C6 positions on pyridine are compared with the geometrically equivalent positions on benzenes. Owing to the high degree of interdependence between the four substituent effects, quantitative analysis proved to be impossible. However, use of subsets of substituents with three of the four parameters approximately orthogonal enabled the mechanism to be deduced in most cases. It is postulated that the differences between the pyridine and benzene systems arises from perturbation of the C-N bond polarity. A mechanism to explain the results is presented.

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Popelier, Paul L. A. "On the differential geometry of interatomic surfaces." Canadian Journal of Chemistry 74, no. 6 (1996): 829–38. http://dx.doi.org/10.1139/v96-092.

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Using differential geometry, we propose the total curvature of interatomic surfaces to characterize bonds. In this way visual interpretations of interatomic surfaces are now rigorously quantified. The analysis of the intrinsic geometry of an interatomic surface is implemented in the program MORPHY 2.0. It is shown that the total curvature depends on anionic polarizability, electronegativity differences, and steric effects determined by the total chemical environment of the bonded atoms in question. In general the proposed index measures the external chemical distortion of an atom in a molecule. It can be used in the context of uniform electric fields and in conformational studies. Key words: interatomic surfaces, differential geometry, total curvature.

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Dimitrov, Vesselin, and Takayuki Komatsu. "Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides." Journal of Solid State Chemistry 196 (December 2012): 574–78. http://dx.doi.org/10.1016/j.jssc.2012.07.030.

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Zhao, Xinyu, Xiaoli Wang, Hai Lin, and Zhiqiang Wang. "Average electronegativity, electronic polarizability and optical basicity of lanthanide oxides for different coordination numbers." Physica B: Condensed Matter 403, no. 10-11 (2008): 1787–92. http://dx.doi.org/10.1016/j.physb.2007.10.005.

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CAO, C., and R. ZENG. "Effect of Electronegativity and Polarizability on the C 1s Core Ionization Energies of Halomethanes." Acta Physico-Chimica Sinica 22, no. 9 (2006): 1085–89. http://dx.doi.org/10.1016/s1872-1508(06)60049-1.

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Dulla, Habte. "The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters." SINET: Ethiopian Journal of Science 46, no. 3 (2024): 296–305. http://dx.doi.org/10.4314/sinet.v46i3.6.

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Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation of chemical properties of the clusters. As a part of investigations, the author also introduce the Fukui functions with an emphasis for the determinations of chemical reactivity descriptors. All the results are obtained by theoretical investigation of electronegativity), Chemical potential (), chemical hardness (), and polarizability () of the given transition metal clusters (Cr and Mn). From the results, the author observed that the ionization potential of the clusters increases with decreasing cluster size as the clusters become more stable and tend towards chemical inertness. In conclusion, determination of the reactivity descriptors of the transition metal clusters show results that are in line with previous experimental and theoretical findings.

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Kalaycı, T., N. K. Kınaytürk, and B. Tunalı. "Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers." Bulletin of the Chemical Society of Ethiopia 35, no. 3 (2022): 601–14. http://dx.doi.org/10.4314/bcse.v35i3.11.

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ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural and spectral data of aminothiophenol isomers. The theoretical electronic structure analyses were performed by density functional theory at the B3LYP level with the LanL2DZ basis set in the gas phase of the isolated compounds at the ground state. Potential energy distribution analysis was performed to determine the assignments of the vibration bands. Experimental and theoretical spectroscopic data were compared. Energy gap, ionization potential, electron affinity, and electronegativity were obtained through frontier molecular orbitals.  KEY WORDS: Aminothiophenols, Density functional theory, Polarizability, Vibrational assignments, Molecular electrostatic potential surface  Bull. Chem. Soc. Ethiop. 2021, 35(3), 601-614. DOI: https://dx.doi.org/10.4314/bcse.v35i3.11

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TAMER, ÖMER, DAVUT AVCI, and YUSUF ATALAY. "SPECTROSCOPIC STUDY, NLO PROPERTIES AND HOMO–LUMO ANALYSIS ON DIFFERENT DONOR AND ACCEPTOR SUBSTITUENTS OF THIAZOLYLAZOPYRIMIDINE CHROMOPHORES." Journal of Theoretical and Computational Chemistry 12, no. 05 (2013): 1350039. http://dx.doi.org/10.1142/s0219633613500399.

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The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of thiazolylazopyrimidine chromophores have been investigated by using density functional theories (DFT/B3LYP, PBE1PBE and BHand-HLYP) and Hartree–Fock (HF) methods with 6–31++G(d,p) basis set. The computed IR and NMR spectra are used to determine the types of the experimental bands observed. Also, the vibrational frequencies are supported on the basis of the potential energy distribution (PED) analysis calculated by using PBE1PBE method. The UV-vis spectrum has been obtained by TD-DFT and TD-HF methods. Total static dipole moment (μ), the mean polarizability (〈α〉), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (〈β〉), highest occupied molecular orbital (HOMO), and lowest occupied molecular orbital (LUMO) energies of thiazolylazopyrimidine chromophores also have been investigated with quantum chemical calculations. Obtained nonlinear optical (NLO) parameters are compared with experimental ones. Additionally, the molecular hardness (η) and electronegativity (χ) parameters have been obtained by using the frontier molecular orbital energies. Obtained data from thiazolylazopyrimidine chromophores are important for associating the experimental and theoretical spectra with molecular structure and their properties.

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Erkan, Sultan, and Duran Karakaş. "A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory." Journal of Theoretical and Computational Chemistry 19, no. 02 (2020): 2050006. http://dx.doi.org/10.1142/s0219633620500066.

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Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and a good fit is obtained. IR spectra are calculated at B3LYP/LANL2DZ/6-31G(d) level in the gases phase. Calculated 1H-NMR chemical shift values of the mentioned complexes are compared with the experimental data and all chemical shifts are assigned to the respective atoms. The quantum chemical parameters such as absolute hardness ([Formula: see text]), absolute softness ([Formula: see text]) electronegativity ([Formula: see text]), chemical potential ([Formula: see text]) and electronic charges ([Formula: see text]) are calculated and are associated with the experimental anti-cancer properties of the related complexes. Nonlinear optic properties of the Ir1–Ir4 were investigated with the average linear polarizability ([Formula: see text]), the anisotropy of the polarizability ([Formula: see text]), first hyperpolarizability ([Formula: see text]) values. Hole transfer ([Formula: see text]), electron transfer integrals ([Formula: see text]), hole reorganization energies ([Formula: see text]) and electron reorganization energies ([Formula: see text]) are examined. In addition, molecular docking study was performed. It was found that the molecular docking results are similar to the experimental anti-cancer trend.

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Mishima, Masaaki, Tomomi Kinoshita, Yoshitaka Hattori, and Ken'ichi Takeuchi. "Gas-Phase Acidities of Cycloheptatrienes: Effects of Alkyl Groups on the Stability of Carbanions." European Journal of Mass Spectrometry 8, no. 5 (2002): 359–66. http://dx.doi.org/10.1255/ejms.499.

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The gas-phase acidities of 7-alkyl substituted cycloheptatrienes have been determined by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry using a proton-transfer equilibrium method, Δ G0acid (kJ mol−1): methyl 1520.0, ethyl 1516.7, n-propyl acid 1513.3, i-propyl 1512.1, n-butyl 1510.4. The effect of alkyl groups on the acidity of cycloheptatriene is linearly correlated with the polarizability parameters ( σα) of substituents, giving a ρα of–55.3 (kJ σ−1α unit). The magnitude of pa is half of that for RCH3 and is significantly larger than that for the fluorene series. These results suggest that the extent of the charge-delocalization in a carbanion plays an important role in determining the susceptibility of the stability of the carbanion to substituent polarizability effects. In addition, comparison of ρ values of acidities of a series of elemental hydrides shows that the numerical value of ρα decreases in the order, C > O ≈ N > S, and that the change of ρα is related to the stability of the respective parent anions (R = H) rather than the atomic electronegativity at the deprotonation center.

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KARAKUŞ, Nihat, and Savaş KAYA. "A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion." Cumhuriyet Science Journal 44, no. 3 (2023): 491–96. http://dx.doi.org/10.17776/csj.1330590.

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Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.

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Yong Lee, Jin, Kwang S. Kim та Byung Jin Mhin. "Intramolecular charge transfer of π-conjugated push–pull systems in terms of polarizability and electronegativity". Journal of Chemical Physics 115, № 20 (2001): 9484–89. http://dx.doi.org/10.1063/1.1413986.

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Blair, Shamus A., and Ajit J. Thakkar. "Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties." Journal of Chemical Physics 141, no. 7 (2014): 074306. http://dx.doi.org/10.1063/1.4893178.

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Gul, Melek, and Serpil Eryılmaz. "Synthesis, Antioxidant Activity and Theoretical Investigation of Isoxazolines Derivatives of Monoterpenoids." Letters in Organic Chemistry 16, no. 6 (2019): 501–10. http://dx.doi.org/10.2174/1570178616666181226154540.

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The 3+2 cycloaddition reactions are important to generate five-membered heterocyclic compounds as well as altering biological activity effects based on structure. In the study, we synthesized new isoxazoline derivatives of different monoterpenoids and examined the structure analysis using spectroscopical analysis methods, reveal changes in the theoretical analysis related to the biological activity. These new compounds exhibit antioxidant activities; DPPH radical scavenging, ferric reducing, metal chelating activities which are significantly higher than the related commercial monoterpenoids. Theoretical approaches on the compounds containing isoxazole moiety have been performed by the DFT/B3LYP/method, 6-31G(d,p) basis set in the ground state. The global and local chemical reactivity properties of the compounds were investigated by considering the values of electronegativity, global hardness-softness, electronic chemical potential, electrophilicity index and condensed Fukui functions, local softness and local electrophilicity index. Furthermore, total energy, FMOs energy values and the dipole moment (&#181;), mean polarizability (&#945;), and first order hyperpolarizability (&#946;) values were analysed at the theoretical level to examine the polarizability characteristics of the compounds. The antioxidant activity values of the newly synthesized compounds were compared with a finding of the computational study. The results obtained exhibited good correlation on some parameters.

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Ghanty, Tapan K., and Swapan K. Ghosh. "A Frontier Orbital Density Functional Approach to Polarizability, Hardness, Electronegativity, and Covalent Radius of Atomic Systems." Journal of the American Chemical Society 116, no. 19 (1994): 8801–2. http://dx.doi.org/10.1021/ja00098a046.

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ERKAN, Sultan, and Doğan Can DİKYOL. "Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities." Cumhuriyet Science Journal 43, no. 2 (2022): 246–56. http://dx.doi.org/10.17776/csj.1054772.

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Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole were optimized at the B3LYP/6-31G(d) level. Structural parameters were examined. In the structural determination, IR and NMR techniques, which are spectroscopic methods, were applied. Quantum chemical parameters giving global properties such as the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, hardness (η), softness (σ), chemical potential (µ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), the electron accepting power (ω+), electron donating power (ω-) and polarizability were investigated for biological activities of selendiazoles. Local electrophilic and nucleophilic regions were determined using Fukui index functionals. Docking studies of the studied selendiazoles were performed with proteins representing the cervical cancer cell line and the MCF-7 breast cancer cell line.

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BEYTUR, Murat, and Haydar YUKSEK. "Investigation of Theoretical and Experimentical Properties of 2-[3-(n-Propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-Phenoxyacetic Acide." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 1–9. http://dx.doi.org/10.55549/epstem.1052141.

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In the present study, 2-[3-(n-propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311+G(d,p) basis set. Firstly, IR data of the compound were calculated in gas phase by using of 6-311+G(d,p) basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. Then, 1H-NMR and 13C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. Experimental data were obtained from the literature. Experimental and theoretical values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Furthermore, molecular structure, HOMO and LUMO energy analysis, electronic transitions, total static dipol moment (μ), the mean polarizability (), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (), electronegativity (), hardness (), molecular electrostatic potential maps (MEP), and Mulliken charges of 2-[3-(n-propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide have been investigated by using B3LYP level with the 6-311+G(d,p) basis set.

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Rosseinsky, David R. "An electrostatics framework relating ionization potential (and electron affinity), electronegativity, polarizability, and ionic radius in monatomic species." Journal of the American Chemical Society 116, no. 3 (1994): 1063–66. http://dx.doi.org/10.1021/ja00082a030.

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Anand, G., M. Sivasubramanian, I. Manimehan, P. Jagdish, P. Paramasivam, and R. K. Asmitha. "Molecular Docking, Electronic Properties, Quantum Chemical Analysis (PES, MEP, HOMO–LUMO, FMO, NLO) and Spectroscopic (FT–IR, FT–RAMAN, UV–Vis–NIR) Investigations of Quinoxaline." Journal of Scientific Research 17, no. 1 (2025): 151–63. https://doi.org/10.3329/jsr.v17i1.74446.

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Vibrational and electronic analyses were conducted for quinoxaline utilizing FT-IR, FT – Raman, and UV–Vis–NIR techniques. Infrared intensities, Raman scattering data, vibrational wavenumbers, molecular geometry, and optimal structure were determined using the Density Functional Theory/ Becke's three-parameter exchange functional with the Lee-Yang-Parr correlation functional (DFT/B3LYP) method with a 6–31G** basis set. Electron localization and delocalization were examined through highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) analysis, while Molecular Electrostatic Potential (MEP) analyses were undertaken to identify potential electrophilic, nucleophilic, and radical attacks. The electron affinity, electronegativity, chemical potential, ionization potential, electrophilicity and hardness, softness, stability of the compound were characterized via FMO (Frontier Molecular Orbital) studies. Nonlinear optical (NLO) characterizations involved the determination of dipole moment, polarizability, and first–order hyperpolarizability. Additionally, Molecular Docking analysis of quinoxaline was carried out to know its binding orientation, affinity, and activity.

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Lee, Gil Jun, and Ji Hoon Han. "A Quantum Chemical Study for the Basic Molecule Constituting a Subclass of Flavonoid." Taegu Science University Defense Security Institute 8, no. 5 (2024): 51–61. http://dx.doi.org/10.37181/jscs.2024.8.5.051.

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A quantum study was carried out the structure and the characteristics of the basic molecules that constituting the subgroup of flavonoid i.e. flavan, flavanone, flavonol, anthocyanidine, flavone, isoflavone, and flavonol. We have reported and discussed the stable structure of isomers and physical quantities associated with the frontier energy, which are HOMO-LUMO energy difference, electronegativity, chemical potential, molecular hardness, softness, electrostatic potential, electrophilicity, electrodonating power and electro-accepting power. And we also have presented and discussed the physical quantities associated with the frontier orbital, such as frontier orbital figure, electrostatic potential diagram, polarizability, dipole moments etc., and also the values of free energy and entropy of each molecule obtained as a result of the vibration-rotation analysis The physical quantities reported and discussed are considered important data for understanding the reactivity, biological, pharmacological activity, and antioxidant properties of molecules belonging to flavonoid in the future

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Tahar, Abbaz, Bendjeddou Amel, and Villemin Didier. "Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group." GSC Biological and Pharmaceutical Sciences 3, no. 2 (2018): 011–23. https://doi.org/10.5281/zenodo.4307407.

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We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group 1-4 using the DFT/B3LYP method with 6-31G (d,p) basis set. The optimized structures and geometrical parameters were determined by the same method cited above. In addition, a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive sites. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. The chemical reactivity parameters (chemical hardness and softness, electronegativity, chemical potential and electrophilicity index) were discussed clearly. To find out more reactive sites of the title molecules, condensed Fukui functions have been also calculated. Stability of the compounds arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural bond orbital (NBO) analysis. NLO properties related to polarizability and hyperpolarizability are also discussed to predict the applications of title compounds.

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Amador-Balderas, Jorge A., Michael-Adán Martínez-Sánchez, Ramsés E. Ramírez, Francisco Méndez, and Francisco J. Meléndez. "Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts." Molecules 25, no. 7 (2020): 1631. http://dx.doi.org/10.3390/molecules25071631.

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A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC6H4COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas phase ΔacidG° values obtained were close to the experimental ones reported in the literature. The good relationship between the ΔacidG° values and the electronegativity of ZC6H4COOH and its fragments, suggested a better importance of the inductive than polarizability contributions. The balance of inductive and resonance contributions of the substituent in the acidity of substituted benzoic acids showed that the highest inductive and resonance effects were for the -SO2CF3 and -NH2 substituents in the para- and ortho-position, respectively. The Fukui function confirmed that the electron-releasing substituent attached to the phenyl ring of benzoic acid decreased the acidity in the trend ortho > meta > para, and the electron-withdrawing substituent increased the acidity in the trend ortho < meta < para.

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Basnet, Khakendra, Bhijan Neupane, Pima Gharti Magar, Roshika Uprety, and Krishna Bahadur Rai. "A Computational DFT Insight into the Optimized Structure, Electronic Structures, Spectroscopic Analysis, and Thermodynamic Parameters of the Cytosine Molecule." Amrit Research Journal 5, no. 1 (2024): 140–50. https://doi.org/10.3126/arj.v5i1.73566.

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The optimized structure of the Cytosine molecule was achieved in 12 steps, yielding an optimization energy of -10749.84 eV. The HOMO-LUMO energy gap of 4.94 eV indicates chemical stability. The oxygen atom exhibits the most negative potential and the hydrogen atom shows the most positive potential. The density of states reveals an energy gap of 4.92 eV, confirming equivalent orbital energy levels. Calculated hardness (2.47 eV) and softness (0.41 eV-1) suggest stability and polarizability. The chemical potential is -3.97 eV, and the electronegativity is 3.97 eV. The electrophilicity index of 3.19 eV indicates a strong electrophilic behavior. Mulliken charge analysis identifies H13 with the highest positive charge and N5 with the highest negative charge. Vibrational analysis shows C-H vibrations at 3100-3300 cm-1, N-H at 3500-3700 cm-1, and C=O at 1771.10 cm-1. Thermodynamic properties such as heat capacity, internal energy, enthalpy, and entropy increase with temperature, while Gibbs free energy decreases.

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Mishra, Mirtunjai, Bhavna Pal, Asmita Shah, Dharmendra Pratap Singh, Devendra Singh, and Devesh Kumar. "Theoretical prediction (DFT) and experimental observation of electronic and electro-optical properties of HATn (n = 5,6,7,8) molecules for optoelectronic applications." Physica Scripta 99, no. 4 (2024): 045921. http://dx.doi.org/10.1088/1402-4896/ad2e5d.

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Abstract The formation of triphenylene core-based discotic mesogens exhibiting a classical columnar phase led to several superior electronic and optoelectronic applications. The present work reports the theoretical investigation of discotic hexaalkoxytriphenylene (HATn; n = 5, 6, 7, 8) mesogens including electro-optical, electronic, and thermodynamic properties using density functional theory (DFT) as a computational quantum mechanical tool. The various physical and chemical properties of these mesogens, such as electronegativity, specific heat capacity, polarizability, absorption, and dipole moment are calculated computationally and discussed in the study. The simulation study reveals the variation in physical properties either follows the odd–even effect or changes monotonically for HATn series. Experiment has been performed for comparison with the theoretical results. The physical and chemical properties of these discotic mesogens change with alkyl chain length variation and explain the structure–property correlation in the molecules. The obtained results of the designed molecular structure held promising applications for optoelectronic devices based on discotic mesogens.

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Hussain, Zahid. "Optical Band Gap, Oxidation Polarizability, Optical Basicity and Electronegativity Measurements of Silicate Glasses Using Ellipsometer and Abbe Refractometer." New Journal of Glass and Ceramics 11, no. 01 (2021): 1–33. http://dx.doi.org/10.4236/njgc.2021.111001.

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UGURLU, Guventurk, and Murat BEYTUR. "Theoretical Investigation of Vibration and Electronic Properties of (E)-3-(Benzylideneamino)-4H-1,2,4-Triazol-4-Amine." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 94–102. http://dx.doi.org/10.55549/epstem.1222656.

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In this study, the important application areas of triazoles have increased the interest in studies related to them. In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyper polarizability (β) and the potential energy curves (PEC) of (E)-3-(benzylideneamino)-4H-1,2,4-triazol-4-amine molecule were calculated at Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the different basis set in gas phase. The potential energy curves of the studied molecule were performed as a function the θ[C3-N5-C2-N3] torsion angle varying from -180º to 180º at 10º intervals using both B3LYP/6-31+G(d) and HF/6-31+G(d) level of theory. The dipole moment value of the molecule was calculated as 5.43 Debye by the B3LYP/6-311++G(2d,2p) method and as 5.73 Debye by the HF/6-311++G(2d,2p) method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.

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