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Journal articles on the topic 'Donor Polarizability'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Garcia Russi, Luis Francisco, Ilia D. Mikhailov, Ruthber Antonio Escorcia Caballero, Jose Sierra Ortega, and Gene Elizabeth Escorcia Salas. "Stark Effect for Donors in Rolled-Up Quantum Well." Micromachines 14, no. 7 (2023): 1290. http://dx.doi.org/10.3390/mi14071290.

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We calculate energies of shallow donors confined in a rolled-up quantum well in the presence of the electric field by solving numerically the Schrödinger equation in natural curvilinear coordinates. It is found that the curves of density of states (DOSs) are very sensitive to the variation of the donor position, the geometry of the spiral and the applied electric field value. Novel results for dependencies of donor’s dipole moment and its polarizability on the electric field strength and its orientation, for different donor positions are presented. Additionally, we found that the anisotropic S

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2

M., Muthukrishnaveni. "Polaizability and susceptibility in the valley orbit split states in an intense field." Indian Journal of Science and Technology 13, no. 10 (2020): 1107–15. https://doi.org/10.17485/ijst/2020/v13i10/142485.

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Abstract <strong>Objectives:</strong> To compute the polarizability and diamagnetic susceptibility values of a shallow donor in the valley – orbit split A<sub>1</sub>, T<sub>2</sub>, and E states of a many valley semiconductor. <strong>findings:</strong> We demonstrate the enhanced values of the above quantities in the excited states, which clearly indicate a catastrophic behavior when Metal-Insulator Transition is approached. In intense magnetic fields, the polarizability values decrease as the system behaves like a harmonic oscillator. In an electric field, the magnitude of t

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3

Singla, Priya, Nick Van Steerteghem, Navdeep Kaur, et al. "Multifunctional geometrical isomers of ferrocene-benzo[1,2-b:4,5-b′]difuran-2,6-(3H,7H)-dione adducts: second-order nonlinear optical behaviour and charge transport in thin film OFET devices." Journal of Materials Chemistry C 5, no. 3 (2017): 697–708. http://dx.doi.org/10.1039/c6tc03876j.

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4

Kaur, Navdeep, Nick Van Steerteghem, Priya Singla, Paramjit Kaur, Koen Clays, and Kamaljit Singh. "Second-order nonlinear polarizability of ferrocene–BODIPY donor–acceptor adducts. Quantifying charge redistribution in the excited state." Dalton Transactions 46, no. 4 (2017): 1124–33. http://dx.doi.org/10.1039/c6dt04455g.

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5

Elangovan, A., and K. Navaneethakrishnan. "Polarizability of a donor in a quantum box." Solid State Communications 83, no. 8 (1992): 635–38. http://dx.doi.org/10.1016/0038-1098(92)90665-v.

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6

Dos Santos, Leonardo H. R., Anna Krawczuk, Chris H. J. Franco, and Renata Diniz. "Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 2 (2020): 144–56. http://dx.doi.org/10.1107/s2052520620001067.

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Structural features of moderate-to-strong O—H...O hydrogen bonds are related to the frequencies of O—H stretching vibrations and to the electric polarizability distribution in the donor and acceptor functional groups for crystals synthesized from the 1,2,4,5-benzenetetracarboxylic (pyromellitic) acid, namely: bis(3-aminopyridinium) dihydrogen pyromellitate tetrahydrate, (1); bis(3-carboxypyridinium) dihydrogen pyromellitate, (2); bis(3-carboxyphenylammonium) dihydrogen pyromellitate dihydrate, (3); and bis(4-carboxyphenylammonium) dihydrogen pyromellitate, (4). A combination of single-crystal

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7

HATUA, K., and PRASANTA K. NANDI. "RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT." Journal of Theoretical and Computational Chemistry 12, no. 01 (2013): 1250099. http://dx.doi.org/10.1142/s021963361250099x.

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A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly cons

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8

Elangovan, A., and K. Navaneethakrishnan. "Polaronic effects and donor polarizability in a quantum well." Solid State Communications 83, no. 3 (1992): 223–26. http://dx.doi.org/10.1016/0038-1098(92)90841-v.

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9

Duarte, Darío J. R., Gladis L. Sosa, Nélida M. Peruchena, and Ibon Alkorta. "Halogen bonding. The role of the polarizability of the electron-pair donor." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7300–7309. http://dx.doi.org/10.1039/c5cp07941a.

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The nature of F–Br⋯X–R interactions (with X = Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA).

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10

Waghorne, W. Earle. "Using computational chemistry to explore experimental solvent parameters – solvent basicity, acidity and polarity/polarizability." Pure and Applied Chemistry 92, no. 10 (2020): 1539–51. http://dx.doi.org/10.1515/pac-2020-0108.

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AbstractSolvent basicity and polarity/polarizability parameters are analysed using molecular properties of solvents derived from computational chemistry. The results show that Kamlet and Taft’s measure of hydrogen bond basicity, β, is essentially identical to Gutmann’s donor number, a measure of Lewis basicity, both being determined by the charge on the most negative atom of the solvent molecule and the energy of the electron donor orbital. It is also found that, for both parameters, the calculated values for alcohols and N–H containing bases deviate systematically from those for aprotic solve

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11

Blum, D. J. W., and R. E. Speece. "The Toxicity of Organic Chemicals to Treatment Processes." Water Science and Technology 25, no. 3 (1992): 23–31. http://dx.doi.org/10.2166/wst.1992.0073.

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The IC50 concentration was determined for a common set of narcotic chemicals to three classes of environmental organisms - aerobic heterotrophs, methanogens and Nitrosomonas as well as to MicrotoxR. The toxicity was well modeled using the linear solvation energy relationship which incorporates molecular volume, polarity/polarizability, hydrogen bond donor acidity and hydrogen bond donor basicity. Chemical characteristics which contribute to a chemical's toxicity are discussed. The relative toxicity to these different classes of environmental microorganisms is discussed and the implications to

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12

Osório, Francisco A. P., Antonio Newton Borges, Álvaro A. Caparica, and JoséRoberto Leite. "Polarizability of a donor impurity in a GaAsAlGaAs quantum wire." Solid State Communications 103, no. 6 (1997): 375–80. http://dx.doi.org/10.1016/s0038-1098(97)00168-3.

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13

Cristea, M., and E. C. Niculescu. "Polarizability of a donor impurity in dielectrically modulated core–shell nanodots." Physics Letters A 377, no. 16-17 (2013): 1221–26. http://dx.doi.org/10.1016/j.physleta.2013.03.012.

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14

Khordad, R., A. Gharaati, and M. Haghparast. "Polarizability of a hydrogenic donor impurity in a ridge quantum wire." Current Applied Physics 10, no. 1 (2010): 199–202. http://dx.doi.org/10.1016/j.cap.2009.05.021.

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15

Zorkani, I., and L. Filali. "Photoionization and Polarizability of Shallow Donor Impurities in a Magnetic Field." Physica Scripta 61, no. 4 (2000): 508–12. http://dx.doi.org/10.1238/physica.regular.061a00508.

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16

Melono, R. L. M., D. Dobgima, and O. Motapon. "Electronic structure of on- and off-center hydrogenic impurities in quantum dots and quantum nanowires: energies and dipole polarizability." Canadian Journal of Physics 96, no. 10 (2018): 1104–15. http://dx.doi.org/10.1139/cjp-2017-0371.

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The energy levels, ground state binding energies, and electric dipole polarizabilities of hydrogenic impurities in quantum dots and quantum nanowires have been investigated using a non-relativistic B-spline based variational method. Firstly, we have worked on the characterization of those impurities (donor/electron) in quantum dots and quantum nanowires, considering the two cases where the impurity is centered or off-centered in the nanostructure. Secondly, the electric dipole polarizabilities have been computed and their sensitivity with confinement parameters investigated. So the energies, b

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17

Mourokh, L., and P. Lazarev. "Energy storage: dielectrophores – molecules with non-linear polarizability." Advances in Materials Science 17, no. 4 (2017): 14–21. http://dx.doi.org/10.1515/adms-2017-0018.

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Abstract We examine the feasibility of film capacitors based on dielectrics with high non-linear polarizability as energy storage devices. Capacitors with increased energy density can be built by using composite materials with aromatic molecules (high polarizability) and envelope of alkyl tails (high resistivity). We determine the impact of the second order non-linearity onto energy density and translate high energy density requirements into molecular parameters necessary for high-performance capacitors. The relationship of permittivity and molecular polarizability is obtained by means of the

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18

Guan, Zhiqiang, Ho-Wa Li, Yuanhang Cheng, et al. "Evidence on Enhanced Exciton Polarizability in Donor/Acceptor Bulk Heterojunction Organic Photovoltaics." ACS Applied Materials & Interfaces 10, no. 8 (2018): 7256–62. http://dx.doi.org/10.1021/acsami.7b15437.

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19

Narayani, V., and B. Sukumar. "Polarizability of a shallow donor in a quantum well wire - geometric effects." Solid State Communications 90, no. 9 (1994): 575–79. http://dx.doi.org/10.1016/0038-1098(94)90124-4.

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20

Lee, Yun-Kyoung, Seung-Joon Jeon, and Minhaeng Cho. "Molecular Polarizability and First Hyperpolarizability of Octupolar Molecules: Donor-Substituted Triphenylmethane Dyes." Journal of the American Chemical Society 120, no. 42 (1998): 10921–27. http://dx.doi.org/10.1021/ja9803456.

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21

Kamanina, Natalie V., Yu A. Zubtsova, V. A. Shulev, et al. "Self-Organization and Dynamic Characteristics Study of Nanostructured Liquid Crystal Compounds." Solid State Phenomena 106 (September 2005): 145–48. http://dx.doi.org/10.4028/www.scientific.net/ssp.106.145.

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Fullerene-doped liquid crystal compounds have been considered as new nanostructured materials with promising photosensitivity and speed parameters. Self-organization in liquid crystal mesophase based on charge-transfer complexes between an organic donor and fullerene has been investigated. The switch-on time of 50 μs has been obtained. The results are discussed from the viewpoint of increasing the system polarizability and a possible transition from the nematic phase to the smectic one, which is caused by a complex formation.

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22

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 h

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23

Chnafi, Mohamed, Omar Mommadi, Reda Boussetta, et al. "Binding Energy Stark-Shift, Polarizability and Dipole Moment Response of Shallow Donor Impurity in GaAs Quantum Dots." Solid State Phenomena 350 (October 6, 2023): 127–35. http://dx.doi.org/10.4028/p-ntm4cy.

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In this study, we have examined, under the influence of an electric field applied along the z-direction, the binding energy Stark-shift, the dipole moment and the polarizability of a confined shallow donor impurity in GaAs conical-shaped quantum dots (CSQD). With square infinite confinement system, the calculations are based on the approximation of the effective mass by using the finite difference method. Our results show that increasing the radius of the CSQD structure and the electric field intensity increases the Stark shift binding energy and it has a mixed behavior as a function of the im

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24

RAJASHABALA, S., and KANNAN RAMAN. "POSITION DEPENDENT EFFECTIVE MASSES FOR DONOR BINDING ENERGIES IN QUANTUM CONFINED SYSTEMS IN AN ELECTRIC FIELD." International Journal of Nanoscience 09, no. 01n02 (2010): 83–91. http://dx.doi.org/10.1142/s0219581x10006545.

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In our earlier works, the effective mass theory (EMT) was critically examined for a hydrogenic donor in a quantum well (QW) and in a quantum dot (QD) after introducing position dependent effective masses (PDEMs). Our results showed that the use of constant effective mass was justified for all well dimensions a*, the effective Bohr radius which is 100 Å in GaAs. Here the validity of EMT in the presence of an electric field is examined. The electric field dependent donor ionization energies in both the systems with finite and infinite barriers for different well dimensions have been calculated.

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25

Mohammed, Haider Shanshool, and Nuha Hussain Al-Saadawy. "Synthesis, Characterization, and Theoretical Study of Novel Charge-Transfer Complexes Derived from 3,4-Selenadiazobenzophenone." Indonesian Journal of Chemistry 22, no. 6 (2022): 1663. http://dx.doi.org/10.22146/ijc.76537.

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In the current study, a direct method was used to synthesize a new series of charge-transfer complex compounds. Reaction of different quinones with 3,4-selenadiazo benzophenone in a 1:1 mole ratio by acetonitrile gave a unique charge-transfer complex compound in a good yield. All compounds were characterized by UV-Vis, FTIR, 1H-NMR, and 13C-NMR. The analysis findings agreed with the produced compound’s proposed chemical structures. The molecular structure of the produced charge-transfer complex compounds has been investigated using density functional theory. The basis set of 3–21G geometrical

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26

Zounoubi, A., I. Zorkani, K. El Messaoudi, and A. Jorio. "Magnetic field effect on the polarizability of shallow donor in cylindrical quantum dot." Physics Letters A 312, no. 3-4 (2003): 220–27. http://dx.doi.org/10.1016/s0375-9601(03)00640-6.

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27

Sheng, Yinghong, and Yuansheng Jiang. "Polarizability and hyperpolarizability of push–pull quinoid molecules Simulation of donor–acceptor pairs." Journal of the Chemical Society, Faraday Transactions 94, no. 13 (1998): 1829–33. http://dx.doi.org/10.1039/a802313a.

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28

Jayatilaka, Dylan, Kunal K. Jha, and Parthapratim Munshi. "Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability Only from the Electron Density?" Australian Journal of Chemistry 71, no. 4 (2018): 295. http://dx.doi.org/10.1071/ch17624.

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Formulae for the static electronic polarizability and hyperpolarizability are derived in terms of moments of the ground-state electron density matrix by applying the Unsöld approximation and a generalization of the Fermi-Amaldi approximation. The latter formula for the hyperpolarizability appears to be new. The formulae manifestly transform correctly under rotations, and they are observed to be essentially cumulant expressions. Consequently, they are additive over different regions. The properties of the formula are discussed in relation to others that have been proposed in order to clarify in

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29

Stephenson, W. Kirk, and Richard Fuchs. "Enthalpies of interaction of hydroxylic solutes with organic solvents." Canadian Journal of Chemistry 63, no. 9 (1985): 2535–39. http://dx.doi.org/10.1139/v85-419.

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Heats of solution of m-cresol, 1-butanol, 1-pentanol, t-amyl alcohol, and model compounds (toluene, ethyl ether, n-butyl methyl ether, t-butyl methyl ether) in 17 organic solvents (n-heptane, cyclohexane, carbon tetrachloride, 1,2-dichloroethane, α,α,α-trifluorotoluene, triethylamine, butyl ether, ethyl acetate, dimethylformamide, dimethyl sulfoxide, benzene, toluene, mesitylene, t-butyl alcohol, 1-octanol, methanol, 2,2,2-trifluoroethanol) have been combined with solute heats of vaporization to give solvation enthalpies (ΔH(v → S)). Dependencies of solute vs. model solvation enthalpy differen

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30

Madeira, Pedro P., Luisa A. Ferreira, Vladimir N. Uversky, and Boris Y. Zaslavsky. "Polarity of Aqueous Solutions." Liquids 4, no. 1 (2024): 107–16. http://dx.doi.org/10.3390/liquids4010005.

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This short review describes the expansion of the solvatochromic approach utilizing water-soluble solvatochromic dyes to the analysis of solvent features of aqueous media in solutions of various compounds. These solvent features (polarity/dipolarity, hydrogen bond donor ability (HBD acidity), and hydrogen bond acceptor ability (HBA basicity)) vary depending on the nature and concentration of a solute. Furthermore, the solvent features of water (the solvent dipolarity/polarizability and hydrogen bond donor ability) in solutions of various compounds describe multiple physicochemical properties of

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31

Yang, Yijia, and Spiro D. Alexandratos. "Affinity of Polymer-Supported Reagents for Lanthanides as a Function of Donor Atom Polarizability." Industrial & Engineering Chemistry Research 48, no. 13 (2009): 6173–87. http://dx.doi.org/10.1021/ie900074t.

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32

Deri, R. J., and T. G. Castner. "Donor dependence of polarizability and electron wave-function volume for shallow states in semiconductors." Physical Review B 33, no. 4 (1986): 2796–98. http://dx.doi.org/10.1103/physrevb.33.2796.

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33

Würthner, Frank, Franz Effenberger, Rüdiger Wortmann, and Peter Krämer. "Second-order polarizability of donor—acceptor substituted oligothiophenes: substituent variation and conjugation length dependence." Chemical Physics 173, no. 2 (1993): 305–14. http://dx.doi.org/10.1016/0301-0104(93)80147-2.

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34

Xu, Tao, Luyao Lu, Tianyue Zheng, et al. "Tuning the Polarizability in Donor Polymers with a Thiophenesaccharin Unit for Organic Photovoltaic Applications." Advanced Functional Materials 24, no. 22 (2014): 3432–37. http://dx.doi.org/10.1002/adfm.201303688.

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35

Sıdır, İsa, Yadigar Gülseven Sıdır, Halil Berber, Maria L. Ramos, Licínia L. G. Justino, and Rui Fausto. "Reversal in Solvatochromism, enol-imine/keto-amine Tautomerism and (E)-(Z) Photoisomerizations in a Benzylidene Aniline Schiff Base Derivative in Different Solvents." Molecules 30, no. 3 (2025): 745. https://doi.org/10.3390/molecules30030745.

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A novel Schiff base, (E)-4-acetyl-N-(4-hydroxy-3-methoxybenzylidene)aniline (abbreviated as ANHMA), was synthesized and characterized using infrared and 1H- and 13C-NMR spectroscopies. Optical properties in different solvents were evaluated using UV-vis absorption spectroscopy. The compound is shown to exhibit both positive and negative solvatochromism with reversal occurring for solvents with ET(30)~45 (e.g., DMSO). The solvatochromic behavior of the compound was found to be strongly dependent on the hydrogen bond abilities and polarizability of the solvent, the observed reversal in solvatoch

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36

Lin, Shichen, Yuuichi Orimoto, and Yuriko Aoki. "Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran." Molecules 30, no. 11 (2025): 2409. https://doi.org/10.3390/molecules30112409.

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The alternating property optimization (POPT) approach was employed to optimize the (hyper)polarizabilities of donor–acceptor-substituted polyfuran (PFu). The capability of the alternating POPT to design systems with specific properties was further demonstrated by the results, and its accuracy was validated. In both the αzz-maximizing and αzz-minimizing POPT, the selected monomers exhibited clear and consistent patterns, which may provide useful insights for the future design of PFu-based materials. Combined with the POPT results, the comparison of CPU time between the alternating POPT and the

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37

Giancane, G., S. Bettini, L. Valli, et al. "Supramolecular organic-inorganic domains integrating fullerene-based acceptors with polyoxometalate-bis-pyrene tweezers for organic photovoltaic applications." Journal of Materials Chemistry C 9, no. 45 (2021): 16290–97. https://doi.org/10.1039/d1tc03148a.

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A strategy to improve organic photovoltaics, and to enhance the device efficiency, builds on the design of interfacial layered (IFL) materials implementing the performance of the photoactive acceptor/donor system. A novel IFL blend has been engineered by a supramolecular organic-inorganic heterojunction integrating polyoxometalate-bis-pyrene (pyrPOM) receptors that can selectively bind fullerene-based acceptors through pi-pi interactions and in particular the most used phenyl-C61-butyric acid methyl ester (PCBM) PCBM. The resulting pyrPOM@PCBM IFL, assembled by means of the Langmuir-Blodgett a

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38

Labidi, N. S., and A. Djebaili. "AM1 and DFT study of polarizability of nitrogen-containing octatetraene with donor substituents: Comparative investigation." Journal of Saudi Chemical Society 14, no. 2 (2010): 191–95. http://dx.doi.org/10.1016/j.jscs.2010.02.008.

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39

Divjak, Natalija, Nebojsa Banjac, Natasa Valentic, and Gordana Uscumlic. "Synthesis, structure and solvatochromism of 5-methyl-5-(3-or 4-substituted phenyl)hydantoins." Journal of the Serbian Chemical Society 74, no. 11 (2009): 1195–205. http://dx.doi.org/10.2298/jsc0911195d.

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Several 5-methyl-5-(3- or 4-substituted phenyl)hydantoins were prepared and their ultraviolet absorption spectra were recorded in the region 200-400 nm in twelve solvents of different polarity. The effect of solvent dipolarity/ polarizability and solvent/solute hydrogen bonding interactions were analyzed by means of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The lipophilic activity of the investigated hydantoins was estimated by calculation of log P values with Advanced Chemistry Development Software. The calculated values of log P were correlated with

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40

Muhammad, Shabbir, Rao Aqil Shehzad, Javed Iqbal, Abdullah G. Al-Sehemi, M. Saravanabhavan, and Muhammad Khalid. "Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline." Journal of Theoretical and Computational Chemistry 18, no. 06 (2019): 1950030. http://dx.doi.org/10.1142/s0219633619500305.

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In the present investigation, for the first time, we have performed a thorough study about different functionals and basis sets for linear and nonlinear optical (NLO) properties of para-nitroaniline ([Formula: see text]-NA), which is considered as proto-type NLO molecule, among organic NLO materials. There is a dire need of such data base for [Formula: see text]-NA because many investigators are using such values of [Formula: see text]-NA for comparative analysis. A range of different functionals including HF, BLYP, PW91, PBE, B3LYP, M06, M06-2X, PBE0, BHandHLYP, CAM-B3LYP, LC-BLYP, and B3LYP-

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41

Dickenson, E. R. V., and J. E. Drewes. "Quantitative structure property relationships for the adsorption of pharmaceuticals onto activated carbon." Water Science and Technology 62, no. 10 (2010): 2270–76. http://dx.doi.org/10.2166/wst.2010.497.

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Isotherms were determined for the adsorption of five pharmaceutical residues, primidone, carbamazepine, ibuprofen, naproxen and diclofenac, to Calgon Filtrasorb 300 powdered activated carbon (PAC). The sorption behavior was examined in ultra-pure and wastewater effluent organic matter (EfOM) matrices, where more sorption was observed in the ultra-pure water for PAC doses greater than 10 mg/L suggesting the presence of EfOM hinders the sorption of the pharmaceuticals to the PAC. Adsorption behaviors were described by the Freundlich isotherm model. Quantitative structure property relationships (

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42

Vadivoo, V. Shunmuga, R. Balachander, P. Vijaya, and C. V. Mythili. "NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES." RASAYAN Journal of Chemistry 16, no. 02 (2023): 985–95. http://dx.doi.org/10.31788/rjc.2023.1628276.

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The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polari

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43

Rahmani, K., Y. Chrafih, S. M’Zred, et al. "Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)." Journal of Physics: Conference Series 984 (March 2018): 012001. http://dx.doi.org/10.1088/1742-6596/984/1/012001.

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44

Liu, Liuxia, Ying Xue, Xiang Chu, Qun Zeng та Mingli Yang. "A quantitative analysis of intramolecular charge transfer contribution to polarizability responses in donor-π-acceptor molecules". Chemical Physics Letters 511, № 1-3 (2011): 12–15. http://dx.doi.org/10.1016/j.cplett.2011.05.061.

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El Messaoudi, K., A. Zounoubi, I. Zorkani, and A. Jorio. "Finite-Barrier Height Effect on the Polarizability of a Shallow Magneto-Donor in a Quantum Box." physica status solidi (b) 233, no. 2 (2002): 270–79. http://dx.doi.org/10.1002/1521-3951(200209)233:2<270::aid-pssb270>3.0.co;2-u.

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Sarr, Serigne, Julien Pilmé, Gilles Montavon, Jean-Yves Le Questel, and Nicolas Galland. "Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding." Molecules 26, no. 15 (2021): 4568. http://dx.doi.org/10.3390/molecules26154568.

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The nature of halogen-bond interactions was scrutinized from the perspective of astatine, potentially the strongest halogen-bond donor atom. In addition to its remarkable electronic properties (e.g., its higher aromaticity compared to benzene), C6At6 can be involved as a halogen-bond donor and acceptor. Two-component relativistic calculations and quantum chemical topology analyses were performed on C6At6 and its complexes as well as on their iodinated analogues for comparative purposes. The relativistic spin–orbit interaction was used as a tool to disclose the bonding patterns and the mechanis

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Khalid, Muhammad, Riaz Hussain, Ajaz Hussain, et al. "Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations." Molecules 24, no. 11 (2019): 2096. http://dx.doi.org/10.3390/molecules24112096.

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Herein, we report the quantum chemical results based on density functional theory for the polarizability (α) and first hyperpolarizability (β) values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM 1–6 have been designed by structural tailoring of the synthesized chromophore 4,4′-(buta-1,3-diyne-1,4-diyl) dianiline (R) and the influence of the D and A moieties on α and β was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (N

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Dickmann, S. M., and D. I. Sidel'nikov. "Impurity Polarizability in Silicon Due to the Magnetic Degeneracy of Donor States in a Finite Magnetic Field." Defect and Diffusion Forum 103-105 (January 1993): 611–18. http://dx.doi.org/10.4028/www.scientific.net/ddf.103-105.611.

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Sadlej-Sosnowska, Nina, Agnieszka Ocios-Bębenek, Jan Cz Dobrowolski, and Dariusz Boczar. "Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field." Structural Chemistry 33, no. 2 (2021): 479–90. http://dx.doi.org/10.1007/s11224-021-01858-z.

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AbstractCumulenes and polyynes have the potential to be applied as linear, sp-hybridized, one-dimensional all-carbon nanowires in molecular electronics and optoelectronics. The delocalization and conductivity descriptors of the two π-conjugated systems, heterodisubstituted with the NO2, CN, NH2, and OH groups, were studied using the B3LYP, B3LYP/D3, CAM-B3LYP, and ωB97XD DFT functionals, combined with the aug-cc-pVTZ basis set. Three independent types of molecular descriptors, based on geometry (the HOMA index), electrical properties (trace of the polarizability tensor), and energetic (the HOM

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Masoud, Mamdouh Saad, Alaa Eldin Ali, Gehan Shaaban Elasala, and Rehab Elsaid Elwardany. "Spectroscopic study of solvent effects on the electronic absorption spectra of morpholine and its complexes." European Journal of Chemistry 14, no. 1 (2023): 53–64. http://dx.doi.org/10.5155/eurjchem.14.1.53-64.2365.

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The electronic absorption spectra of morpholine and its five morpholine complexes have been studied in different solvents of various polarities. The regression and correlation coefficients have been calculated with the SPSS program. Solvation energy relationships were deduced from spectral shifts and correlated with solvent parameters α (solvent hydrogen bond donor acidity), β (solvent hydrogen bond acceptor basicity), and π* (dipolarity/polarizability). The percentage contributions of the calculated solvatochromic parameters show that classic solvation effects play a major role in explaining

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