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Journal articles on the topic 'Frontier Orbital Energy Gap'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

Grigoreva, E., та Y. Matveychuk. "Сovalent doping of carbon nitride with carbazole and benzochalcodiazoles: simulation of elec-tronic properties in alternative approximations". Bulletin of the South Ural State University series "Chemistry" 16, № 1 (2024): 128–42. http://dx.doi.org/10.14529/chem240110.

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The results of theoretical consideration of the electronic properties are presented for compounds based on carbon nitride fragments consisting of three heptazine rings (melon) covalently bonded with heterocyclic substitutes (electron acceptors like 2,1,3-benzochalcodiazoles and electron do-nors like carbazole). The simulation has been performed at two alternative levels: a molecular gas-phase model and a model of one-dimensional polymer with periodic boundary conditions. These levels have allowed comparing the energy change of frontier orbitals and the band gap of a chain polymer for the same

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2

Dulal, C. Ghosh. "Density functional and frontier orbital study of the physical process of the conformational isomerism of ethane." Journal of Indian Chemical Society Vol.79, Mar 2002 (2002): 240–48. https://doi.org/10.5281/zenodo.5845988.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India <em>E-mail</em> : dulal@klyuniv.ernet.in <em>Fax</em>: 0091-033-5828282 <em>Manuscript received 8 February 2000, revised 13 August 2001, accepted 20 August 2001</em> In order to explore effective theoretical parameters to follow the physical processes of the conformational isomerism, a density functional and molecular orbital study of the conformational isomerism of ethane molecule is furnished by adopting the geometry optimization technique, GOT. The total energy, the eigen values of the frontier orbitals, the HOMO-LUMO ga

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3

Petrov, E., V. Leonov, Y. Shevchenko, and V. Snitsarev. "Control of electroluminescence in a molecular photodiode by gate voltage." Modern Physics Letters B 34, no. 19n20 (2020): 2040063. http://dx.doi.org/10.1142/s0217984920400631.

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The role of the gate voltage in the regulation of electroluminescence (EL) of a molecular photodiode with asymmetric localization of electron density on the frontier highest occupied and lowest unoccupied molecular orbitals of the photochromic molecule is considered. It is shown that the gate voltage can have a significant effect on the formation of EL in devices where one of the orbital energy levels are outside the gap between the biased Fermi levels of the electrodes. The role of the gate voltage consists in shifting the position of the orbital energy levels until both frontier levels fall

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4

Thangarasu, S., V. Siva, A. Shameem, A. Murugan, S. Athimoolam, and S. Asath Bahadur. "Structural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods." Asian Journal of Chemistry 33, no. 8 (2021): 1905–10. http://dx.doi.org/10.14233/ajchem.2021.23201.

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Guanidinium nitrate, a non-linear optical material has been systematically studied through quantum chemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontier molecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mulliken population analyses were carried out for the optimized molecular geometry by HF and B3LYP methods with 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have been calculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electron delocalization on the gu

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5

Akrom, Muhamad. "Investigation of Syzygium Aromaticum and Nicotiana Tabacum Extracts as Corrosion Inhibitor." Science Tech: Jurnal Ilmu Pengetahuan dan Teknologi 8, no. 1 (2022): 42–48. http://dx.doi.org/10.30738/st.vol8.no1.a11775.

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In the present work, corrosion inhibition of Syzygium aromaticum and Nicotiana tabacum extract was studied by DFT method. Frontier molecular orbitals (FMO) plots, quantum chemical descriptors such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (l) and partial charge analysis were calculated. The results obtained show that the eugenol as extract of Syzygium aromaticum and nicotine as extract of Nicotiana tabacum acts as an effective green corrosion inhibitor. In general, nicotine has a better potential as

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6

Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods." BIBECHANA 9 (December 6, 2012): 38–49. http://dx.doi.org/10.3126/bibechana.v9i0.7151.

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In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method employing 6-311++G(d,p) basis set. The calculated IR and Raman spectra with their intensities, molecular electrostatic potential (MESP) surface and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) plot have been given. DOI: http://dx.doi.org/10.3126/b

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7

Shahzadi, Neelam, Iqra Naz, and Rehmat Illahi. "Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach." World Journal of Applied Chemistry 10, no. 2 (2025): 42–58. https://doi.org/10.11648/j.wjac.20251002.12.

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A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition

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8

Kalpana, Ayyavoo, та Lakshminarayanan Akilandeswari. "Structural and electronic effects of cation binding (Li+, Na+, K+, Mg2+ and Ca2+) to the π system of the (η6-benzene)-Cr(Co)3 complex: A theoretical study". Journal of the Serbian Chemical Society 82, № 10 (2017): 1123–34. http://dx.doi.org/10.2298/jsc161228063k.

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Cation binding to the ?-electrons of benzene is known to show a periodic trend in interaction energies. In the present work, the chemistry of cation?? interaction in a benzene ring bound with tripodal Cr(CO)3 (BC) was considered. In contradiction to the anticipated destabilisation due to competition between two Lewis acids towards a common sandwiched base, cation binding with BC showed a similar trend as that to benzene. Furthermore, it was found to activate the benzene ring by reducing the frontier orbital energy gap substantially. The NICSzz index adds sufficient evidence to the arguments. I

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9

Mamand, D. M., and H. M. Qadr. "Quantum computations and density functional theory on corrosion inhibition efficiency of BIA, HBT, MBI and PIZ compounds." Himia, Fizika ta Tehnologia Poverhni 14, no. 2 (2023): 159–72. http://dx.doi.org/10.15407/hftp14.02.159.

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This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By using simulation, it was possible to have a complete relationship with the experimental work because the results were completely consistent. Density functional theory (DFT) and Monte Carlo simulations were used to calculate several quantum chemical parameters. The molecules are simulated using quantum chemical calculations with Gaussian09 software. Fundamental factors determining the corrosion order of molecules are the highest-en

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10

Djurišić, Ivana, Vladimir P. Jovanović, Miloš S. Dražić, Aleksandar Ž. Tomović, and Radomir Zikic. "Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap." Nanomaterials 11, no. 11 (2021): 3021. http://dx.doi.org/10.3390/nano11113021.

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The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence

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11

Emdeniz. "PENGGUNAAN FRONTIER ORBITAL MOLEKUL SEBAGAI DESKRIPTOR PADA ANALISIS HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS (HKSA) TOKSIK SENYAWA KHLOROFENOL." Jurnal Riset Kimia 5, no. 2 (2012): 116. http://dx.doi.org/10.25077/jrk.v5i2.211.

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Quantitative structure-activity relationship (QSAR) methods have been applied to prediction of the toxicity of certain chemical compound. In this research a QSAR descriptor used frontier molecular orbital (LUMO energy (EL), HOMO energy (EH), and band gap (ΔE) and its derivatives were obtained from density functional theory (DFT) (chemical hardness (η) chemical potential (μ) or absolute electronegativity (χ) and global electrophicility indeks (ω)). Frontier molecular orbital (EL and EH) was calculated by ab initio quantum methods. This research found the correlation between the experimental eco

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12

Srivastava, Ambrish Kumar, Sarvesh Kumar Pandey, Anoop Kumar Pandey, and Neeraj Misra. "C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60." Australian Journal of Chemistry 71, no. 12 (2018): 953. http://dx.doi.org/10.1071/ch18391.

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Fullerene (C60) is a stable prototype system for a special class of nanomaterials. In this work, the smallest alkali metal (Li) and halogen (F) atoms were encapsulated in the C60 cage, and comparative quantum chemical calculations (QCCs) were performed on their various properties using a density functional theory approach. It was noted that the off-centre distance of Li is higher than that of F. The QCCs of the charge transfer to and from C60 were also analysed. Although charge transfer to and from the C60 cage takes place in both cases, Li@C60 becomes more polar than F@C60, suggesting a bette

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13

Kanimozhi, R., and V. Arjunan. "FT-IR, FT-Raman, NMR Spectroscopic and DFT Quantum Chemical Investigations of 6-Methylcoumarin." Asian Journal of Chemistry 33, no. 11 (2021): 2715–22. http://dx.doi.org/10.14233/ajchem.2021.23147.

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The structural geometry, electronic and reactivity characteristics, vibrational assignments and the fundamental modes of 6-methylcoumarin have been carried out. The effect of methyl group on the pyrone skeletal vibrations was also discussed. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the B3LYP method employing the high level 6-311++G** and cc-pVTZ basis sets. Frontier molecular orbital (FMO) energy and the LUMO-HOMO energy gap was measured. The atomic charges and the bond properties were examined by natural bond orbital analysis. The

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14

Amarendra, Kumar. "A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY." International Journal of Engineering Technologies and Management Research 4, no. 10 (2017): 123–36. https://doi.org/10.5281/zenodo.1051048.

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<strong><em>A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in or

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15

Ju, Hong, Li Ding, Can Sun, and Jie-jing Chen. "Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles." Advances in Materials Science and Engineering 2015 (2015): 1–5. http://dx.doi.org/10.1155/2015/519606.

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Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, the absolute electronegativity (χ) values, and the fraction of electrons (ΔN) transfer from inhibitors to mild steel w

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16

Tahar, Abbaz* Amel Bendjeddou and Didier Villemin. "MOLECULAR STRUCTURE, MULLIKEN AND HOMO-LUMO ANALYSIS OF 1,2,4-TRIAZOLO[3,4-B]-1,3,4-THIADIAZINE BENZENESULFONAMIDE DERIVATIVES BASED ON DFT CALCULATIONS." INDO AMERICAN JOURNAL OF PHARMACEUTICAL SCIENCES 06, no. 01 (2019): 2649–59. https://doi.org/10.5281/zenodo.2554051.

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<em>Quantum chemical calculations on the geometric parameters, molecular electrostatic potential, natural bond orbital, mulliken atomic charges and nonlinear optical property of </em><em>1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine benzenesulfonamide derivatives <strong>1-4 </strong></em><em>were performed using the density functional theory (DFT/B3LYP) methods with 6-31G (d,p) basis set. In MEP analysis, the negative charge covers the sulfamide function and the positive region is over the hydrogen atoms. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the compo

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17

Viswanathan, Vinila Nellissery, Arul Varman Kesavan, and Praveen C. Ramamurthy. "Molecular architecturing of a small two dimensional A-D-A molecule for photovoltaic application." MRS Advances 1, no. 43 (2016): 2917–22. http://dx.doi.org/10.1557/adv.2016.383.

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ABSTRACTA-D-A architectured quinoxaline and bezodithiophene based small molecule exhibiting low band gap was designed and synthesized for bulk heterojunction solar cell application. Two dimension conjugation to the molecule was imparted by using alkylated aromatic units. This effective extension of conjugation broadens the absorption spectra. Optical and electrochemical properties suggest that the synthesized molecule has a low band-gap and well matching frontier molecular orbital energy levels with that of PCBM. A photovoltaic device using this A-D-A molecule as the active layer was fabricate

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18

Wen, Jing Ya. "Activity and Reactivity Analysis of 4,4'-Dihydroxydiphenyl ether in Water Environment Based on Theoretical Calculation." Advanced Materials Research 1030-1032 (September 2014): 12–15. http://dx.doi.org/10.4028/www.scientific.net/amr.1030-1032.12.

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Using the PCM/B3LYP method with the 6-31+G(d,p) basis set by Gaussian 09, the configuration of 4,4'-dihydroxydiphenyl ether in water was optimized, then the distribution of electrostatic potential, frontier molecule orbital (energy gap for transition) and reactivity descriptors were obtained by calculation and graphical analysis to analyze the activity and reactivity of 4,4'-dihydroxydiphenyl ether in water environment. The results have shown that: the 4,4'-dihydroxydiphenyl ether is found to be useful to both bond electrophilic and electrophobic group in water, especially the electrophilic on

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19

Touati, Mohamed El Mehdi, and Habib Boughzala. "Synthesis and Structural Studies of a New Complex of Di[hexabromobismuthate (III)] 2,5-Propylaminepyrazinium [C10H28N4]Bi2Br10." Advances in Chemistry 2015 (February 12, 2015): 1–7. http://dx.doi.org/10.1155/2015/625310.

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A new organic-inorganic hybrid material, [C10H28N4]Bi2Br10, has been synthesized and characterized. The compound crystallizes in monoclinic P21/c space group with a = 11.410(4) Å, b = 11.284(4) Å, c = 12.599(3) Å, β = 115.93(2)°, and V = 1458.8(8) Å3. The structure consists of discrete dinuclear [Bi2Br10]4− anions and [C10H28N4]4+ cations. It consists of a 0-D anion built up of edge-sharing bioctahedron. The crystal net contains N–H⋯Br hydrogen bonds. The differential scanning calorimetry (DSC) reveals an irreversible phase transition at −17°C. The frontier molecular orbital and the energy gap

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20

Eilmes, Andrzej, Piotr Kubisiak, and Piotr Wróbel. "Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate." International Journal of Molecular Sciences 23, no. 24 (2022): 15590. http://dx.doi.org/10.3390/ijms232415590.

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Using ethylene carbonate as a sample solvent, we investigated two molecular parameters used to estimate the reduction potential of the solvent: electron affinity, and the energy of the lowest unoccupied molecular orbital (LUMO). The results showed that the values of these parameters are inconsistent for a single ethylene carbonate molecule in vacuum calculations and in the continuous effective solvent. We performed a series of calculations employing explicit or hybrid (explicit/continuous) solvent models for aggregates of solvent molecules or solvated salt ions. In the hybrid solvent model, va

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21

Xu, Zhong, Quan Fu Wang, Ning Li, and Jian Wei Zhao. "Studies on Electron Transfer Properties of Oligomeric Porphyrin." Applied Mechanics and Materials 48-49 (February 2011): 1126–29. http://dx.doi.org/10.4028/www.scientific.net/amm.48-49.1126.

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Following the previous study [Chemistry Letters 2007, 10, 1278.] on specific electron transport pathway in porphyrin, the electron transfer through oligomeric porphyrin molecular wires was studied in this work using first principle density function theory and non-equilibrium Green’s function calculations. The effects of chain length on the transportation behavior were discussed in terms of the electronic structures and transmission spectra. Through the analysis of spatial distribution of molecular frontier orbit we found that with the chain length increased, the whole delocalization of molecul

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22

Tanaka, Kazuo, and Yoshiki Chujo. "New Idea for Narrowing an Energy Gap by Selective Perturbation of One Frontier Molecular Orbital." Chemistry Letters 50, no. 2 (2021): 269–79. http://dx.doi.org/10.1246/cl.200756.

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23

Alkaya Yıldız, Ceylan, and Sultan Erkan. "Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking." Turkish Computational and Theoretical Chemistry 8, no. 2 (2024): 101–9. http://dx.doi.org/10.33435/tcandtc.1399916.

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In this study, 2-benzylidene-1-indanone and its derivatives, which is a chalcone compound and contains indanone in its structure, were examined. Quantum chemical parameters for these compounds were calculated with the B3LYP method and the 6-31G(d) basis set and evaluated for their biological activity. The effect of different functional groups (F, Cl, Br, CF3, CH3 and OCH3) attached to the 2-benzylidene-1-indanone compound on biological activity was investigated. Some quantum chemical parameters such as highest energy filled molecule orbital energy (EHOMO), lowest non-bonding empty molecule orb

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24

TAFERGUENNIT, Manel, Noura KICHOU, and Zakia HANK. "Comparative Experimental and Theoretical Study on the Structure of Potassium 2,4-Hexadienoate: Structure-Activity Relationship." Eurasia Proceedings of Science Technology Engineering and Mathematics 23 (October 16, 2023): 69–84. http://dx.doi.org/10.55549/epstem.1361714.

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For the first time, a density functional theory (DFT) study was conducted on the structure of a well-known antibacterial agent namely potassium 2,4-Hexadienoate, in order to elucidate its vibrational, electronic and reactivity proprieties. Structure optimization was performed using three common hybrid functionals (DFT/ B3LYP-D3; DFT/ M05-2X and DFT/M06-2X) to identify the suitable functional. Geometric parameters, IR and UV-vis spectra were well reproduced when using DFT/M06-2X with 6-311(d)G+ basis set (R2 = 0.99913). The assimilation of IR frequencies has been achieved using potential energy

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25

Kumar, Amarendra. "A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY." International Journal of Engineering Technologies and Management Research 4, no. 10 (2020): 123–36. http://dx.doi.org/10.29121/ijetmr.v4.i10.2017.114.

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A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in order to confi

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26

Ghiasi, R., and A. Valizadeh. "Hydrogen adsorption and storage on palladium-functionalized graphyne and its boron nitride analogue." Журнал структурной химии 62, no. 6 (2021): 903–12. http://dx.doi.org/10.26902/jsc_id74409.

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This study investigates adsorption of a hydrogen molecule on palladium-functionalized graphyne and its boron nitride analogue using the mPW1PW91 functional. The stability of various isomers of hydrogen adsorption are analyzed. The adsorption energy values are estimated in these systems. Changes in the dipole moment and structural parameters are illustrated. Also, a variation in frontier orbital energy and HOMO—LUMO gap values are revealed. A charge transfer between fragments is exemplified by the electrophilicity-based charge transfer (ECT). Recovery times of the hydrogen molecule in the studi

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27

Hasan, Tanveer, P. K. Singh, and S. H. Mehdi. "Vibrational Study and Electronic Parameters of "2-Diphenylphosphanyl- 6-fluoro-pyridine"using First Principle." SAMRIDDHI : A Journal of Physical Sciences, Engineering and Technology 9, no. 02 (2017): 125–30. http://dx.doi.org/10.18090/samriddhi.v9i02.10873.

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Vibrational investigations along with theoretical quantum chemical studies on “2-Diphenylphosphanyl-6-fluoro-pyridine (C17H14NFP)” have been carried out. The quantum chemical density functional method at B3LYP/3-21Glevel is used to obtain the equilibrium geometries of the title compound. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. Electronic parameters such as HOMO, LUMO and frontier orbital energy band gap, has been calculated. Besides it the thermodynamical par

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Zhao, Long. "Effect of the second chromophore energy gap on photo-induced electron injection in di-chromophoric porphyrin-sensitized solar cells." Royal Society Open Science 5, no. 9 (2018): 181218. http://dx.doi.org/10.1098/rsos.181218.

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This work investigates the effect of the second chromophore energy gap on charge generation in porphyrin-based di-chromophoric dye-sensitized solar cells (DSSCs). Three di-chromophoric porphyrin dyes (PorY, PorO and PorR) containing three organic chromophores with decreasing frontier orbital energy offsets, including a carbazole-triphenylamine chromophore (yellow, Y), a carbazole fused-thiophene chromophore (orange, O) or a carbazole-thiophene benzothiadiazole thiophene chromophore (red, R), were investigated using optical and electrochemical methods, steady-state photoluminescence and photovo

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UGURLU, Guventurk, and Ahmet HARMANKAYA. "Investigation on Molecular Structure and Electronic Properties of Zinc (II) Complex with 2-acetylpyridinenicotinichydrazone Ligand." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 58–65. http://dx.doi.org/10.55549/epstem.1222639.

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In the present study, the structural parameter, the electronic and nonlinear optical properties of three Zn (II) halido complexes of the type [Zn (Hal)2HL] (Hal = Cl, 1; Br, 2; I, 3; HL = 2-acetylpyridine nicotinic hydrazone) have been theoretically investigated in detail. Two of the studied complexes [ZnCl2(HL), [ZnBr2(HL)] have been synthesized before, and some molecular properties have been determined, however, the new complex [ZnI2(HL)] is theoretically modeled for the first time. The polarizability (α), dipole moment (µ) and the first-order hyperpolarizability (β) of the compounds have be

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30

Jayathilaka, Pavithra Bhakthi, Gayani Chathurika Pathiraja, Athula Bandara, Nalaka Deepal Subasinghe, and Nadeeshani Nanayakkara. "Theoretical study of phenol and hydroxyl radical reaction mechanism in aqueous medium by the DFT/B3LYP/6-31+G(d,p)/CPCM model." Canadian Journal of Chemistry 92, no. 9 (2014): 809–13. http://dx.doi.org/10.1139/cjc-2014-0191.

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Four different possible reaction pathways of phenol and hydroxyl radical reaction were investigated theoretically by density functional theory (DFT) B3LYP with the 6-31+G(d,p) calculations under the conductor-like polarized continuum model (CPCM). According to frontier molecule orbital theory, both the highest occupied orbital and lowest occupied orbital of phenol (25th orbital) showed –602.79 and –43.53 kJ mol−1 molecular orbital energies, respectively. This resulted in a 559.27 kJ mol−1 relative energy gap. Relative energies of the ortho product radical (o-PR) (i.e., –54.08 kJ mol−1) was low

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31

Maity, Indranil, and Souvik Bhanja. "First principle based computations to evaluate propane and butane detection capabilities of gold doped graphene based gas sensor devices." EPJ Web of Conferences 325 (2025): 01006. https://doi.org/10.1051/epjconf/202532501006.

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The present study focuses on the performance of gold (Au) doped graphene sheet in the presence of liquefied petroleum gas (LPG) molecules viz. propane and butane using first principle-based calculations, and all the results were compared via investigating different electronic and molecular properties. The propane and butane adsorbed Au-doped graphene-based structures were optimized using Gaussian 09W and GaussView 6.0 software tools. In the current attempt, the following electronic and gas-sensing parameters were studied including FMO (Frontier Molecular Orbitals) i.e., HOMO (Highest Occupied

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Nadaf, Y. F., G. N. Sushma, M. Suma, and Wajeeha Sultana. "SPECTROSCOPIC, MOLECULAR STRUCTURE, FMO AND THERMODYNAMIC PROPERTIES OF 11-CHLORO-12(METHYLSULFANYL) QUINOXALINE MOLECULE USING DFT." Journal of Advanced Scientific Research 13, no. 04 (2022): 51–58. http://dx.doi.org/10.55218/jasr.202213410.

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In this article theoretical DFT work on quinoxaline derivative is reported. Quantum mechanical calculations of different energies components of 11-Chloro-12(Methylsulfanyl) Quinoxaline [11Cl12MsQ] in ground state were carried out by DFT method, in isolated state and in different solvents to study the effects of solvents on various energy components. The influence of these solvents on optimized geometry, Mulliken charge distribution in ground and excited state were studied. With the help of computed highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) gap of 11

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Beyramabadi, S. Ali, Tina Khadivjam, Atoosa Gonabadi, et al. "A DFT study on the geometry, tautomerism and noncovalent interactions of the Mepivacaine drug with the pristine SWCNT and –COOH functionalized SWCNT." Journal of Theoretical and Computational Chemistry 16, no. 01 (2017): 1750008. http://dx.doi.org/10.1142/s0219633617500080.

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The Mepivacaine drug is used as a local anesthetic in dentistry, which could exist as three different tautomers. Herein, geometry, energy behavior as well as tautomerization of these tautomers have been investigated by employing density functional theory (DFT) and considering the solvent effects with the polarizable continuum model (PCM) model. The most stable tautomer of the Mepivacaine has a carbonyl and an –NH amine groups in its structure. The frontier orbitals and the energy gap of the molecule have been computed using the natural bond orbital analysis (NBO). Also, the armchair (5,5) sing

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Manzhos, Sergei. "Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics." Australian Journal of Chemistry 66, no. 9 (2013): 1021. http://dx.doi.org/10.1071/ch13112.

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The effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap by ~0.1 eV versus values at the equilibrium geometry, which is expected to have a significant effect on light absorption, charge separation, and donor regeneration. A new molecular dynamics algorithm that accounts for the quantum nature of vibrations is introduced. It reproduces effects of temperature and deuteration that are lost in the standard molecula

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Durga, Sankar Chowdhuri, Misra Ajoy, and Dalai Sudipta. "AMI and DFT calculation of dicyano derivatives of [22](1,4)-cyclophanes." Journal of Indian Chemical Society Vol. 84, Nov 2007 (2007): 1104–8. https://doi.org/10.5281/zenodo.5824519.

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Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore, Paschim Medinipore-721 102, West Bengal, India <em>E-mail</em> : sudipta.dalai@yahoo.co.in    <em> Fax</em> : 91-3222-275329 <em>Manuscript received 10 August 2007, accepted 13 August 2007</em> Scmicmpirical molecular orbital treatment at the level of AMI (RHF) and single point DFT level calculations has been performed on dicyano (-CN) derivatives of [2<sub>2</sub>](1,4)-cyclophanes (para-cyclophane derivatives) at different positions [the bridge positions and phane-deck(s)]. All the isomeric stru

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Masnabadi, Nasrin, Mohammad R. Thalji, Huda S. Alhasan, Zahra Mahmoodi, Alexander V. Soldatov, and Gomaa A. M. Ali. "Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations." Molecules 27, no. 13 (2022): 4011. http://dx.doi.org/10.3390/molecules27134011.

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In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound 1), S (compound 2), and Se (compound 3)). We discovered that the features improve dramatically at 6-31G** and B3LYP/6-311+G** levels. The level of theory for the molecular structure was optimized first, followed by the frontier molecular orbital theory development to assess molecular stability and reactivity. Molecular orbital c

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Kaloo, M. A., H. Bashir, M. A. Rather, S. A. Majid, and B. A. Bhat. "DFT and TD-DFT Study of Only First Diaminomalenonitrile Based Molecular Receptor for Fluoride Anion: Correlation of Calculated and Experimental Results." Journal of Scientific Research 13, no. 3 (2021): 923–33. http://dx.doi.org/10.3329/jsr.v13i3.50183.

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In this work, the sensing mechanism of a novel anion receptor, 2-amino-((E)-(4-cyanobenzalidine) amino) maleonitrile reported by Sankar et al. (Analyst 138:4760-4763, 2013) was investigated theoretically with the help of density functional theory (DFT) and time-dependent density functional theory (TD-DFT). From the frontier molecular orbital analysis, it is reasonable to support the proposed charge transfer (ICT) enhancement in the receptor molecule in the presence of F−. A significant reduction in the energy gap (ΔE) from 4.014 eV to 2.342eV between highest occupied and lowest unoccupied ener

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Ghiasi, Reza, and Alireza Valizadeh. "Interaction of cisplatin anticancer drug with C20 bowl: DFT investigation." Main Group Chemistry 21, no. 1 (2022): 43–54. http://dx.doi.org/10.3233/mgc-210076.

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This study investigated the cisplatin (anticancer drug) interaction with C20 bowl and C20H10(Bowl) molecule including hydrogen-saturated with using mPW1PW91 functional. The stability of the various isomers of drug interaction with C20 bowl was investigated. The interaction energy values were estimated in these systems. Changes in the structural parameters and the frontier orbital energy and HOMO-LUMO gap values were evaluated. Charge transfer between fragments were shown with electrophilicity-based charge transfer (ECT). The Octanol–water partition coefficient (log P) and molecular volume (Vm)

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Popere, Bhooshan C., Andrea M. Della Pelle, Ambata Poe, Ganapathy Balaji, and S. Thayumanavan. "Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers." Chemical Science 3, no. 10 (2012): 3093. http://dx.doi.org/10.1039/c2sc20731a.

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Kang, Jianxiong, Yanni An, Jiwei Xue, et al. "Density Functional Theory Study of the Electronic Structures of Galena." Processes 11, no. 2 (2023): 619. http://dx.doi.org/10.3390/pr11020619.

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In this study, the electronic structure of the galena surface was investigated using the first-principle calculation. The results of band structure, density of states, Mulliken population distribution, and frontier orbital analysis showed that galena was the p-type semiconductor of the direct band gap. During the formation of galena crystals, the 3p orbital of the S and the 6p orbital of the Pb played a primary role. Additionally, S atoms in galena quickly lose electrons and are oxidized, while Pb readily reacts with anions. The results of surface structure and electronic properties, such as s

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Chaudhary, Manoj Kumar, Sudip Pandey, and Poonam Tandon. "Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches." Scientific World 17, no. 17 (2024): 27–36. http://dx.doi.org/10.3126/sw.v17i17.66417.

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The main purpose of this work is to investigate the structural, electronic, and vibrational features of mesalamine (C7H7NO3) from density functional theory (DFT) approach. The optimized structure has been obtained from DFT calculation by using the functional B3LYP/ 6-311++G(d,p) basis set. The spectroscopic feature (FT-IR and FT-Raman) of the investigated compound has been calculated from the same level of theory. The molecular electrostatic potential (MEP) analysis is used to identify the distribution of charge around the compound. The highest occupied molecular orbital (HOMO) and lowest unoc

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Oyebamiji, Abel K., David Gbenga Oke, Adesoji Alani Olanrewaju, David O. Adekunle, and Omowumi Temitayo Akinola. "Performance evaluation of functionalized linear peptides as potential vascular endothelial growth factor receptor inhibitors: an insilico approach." Journal of Phytomedicine and Therapeutics 23, no. 2 (2024): 1449–60. https://doi.org/10.4314/jopat.v23i2.5.

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Breast tumors have caused significant devastation in females worldwide, presenting a great challenge to researchers. In this regard, the primary goal of researchers is to design and develop efficient drug-like compounds that can act as anti-vascular endothelial growth factor receptor agents that can down-regulate cancer. It was investigated how functionalized linear peptides inhibited vascular endothelial growth factor receptors. To optimize the investigated peptides, density functional theory using the 6-31G* basis set was used. Molecular docking was done to perform molecular assessments of t

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Zhang, Xueli, and Xuedong Gong. "A DFT-D study on the stability and intramolecular interactions of the salts of 1,2,3- and 1,2,4-triazoles." Canadian Journal of Chemistry 92, no. 11 (2014): 1111–17. http://dx.doi.org/10.1139/cjc-2014-0343.

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Nitrogen-rich 1,2,4-triazole (1) and 1,2,3-triazole (2) react as bases with the oxygen-rich acids HNO3 (a), HN(NO2)2 (b), and HClO4 (c) to produce energetic salts (1a, 1b, and 1c and 2a, 2b, and 2c, respectively) potentially applicable to composite explosives and propellants. In this study, these salts were studied with the dispersion-corrected density functional theory. For the isomers such as 1a and 2a, the more negative ΔrGm of the formation reaction leads to a higher thermally stable salt. The ability to form intramolecular hydrogen bonds predicted with the quantum theory of atoms in molec

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Wanaguru, Prabath, Asok K. Ray, and Qiming Zhang. "Influence of H, H2, O and O2 on Armchair SiGe Nanotubes: A Theoretical Study." Journal of Nanoscience and Nanotechnology 16, no. 4 (2016): 3447–56. http://dx.doi.org/10.1166/jnn.2016.12342.

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A systematic, hybrid density functional theory study of interaction between SiGe nanotubes (SiGeNTs) and X (X = H, O, H2 and O2) have been performed using the hybrid functional B3LYP and an all electron 3-21G* basis set implemented in GAUSSIAN 09 suite of software. All possible internal and external adsorption sites were considered, and it was found that H prefers to move onto top of an atom site while O prefers to incorporate into NT wall by breaking the bonds. Adsorption energies for H is ∼2.0 eV and for O it is ∼5.0 eV. Controlled adsorption of atomic H and several molecular O give rises to

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Miar, Marzieh, Abolfazl Shiroudi, Khalil Pourshamsian, Ahmad Oliaey, and Farhad Hatamjafari. "DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives." Journal of the Serbian Chemical Society 85, no. 11 (2020): 1445–62. http://dx.doi.org/10.2298/jsc200421058m.

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In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the synthesized 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives 1?6 (H (1), CH3 (2), Cl (3), OH (4), CF3 (5), NO2 (6)) in the selected solvents (acetone, toluene, and ethanol) and gas-phase employing polarizable continuum method (PCM) model were studied at the M06-2x/6- -311++G(d,p) level of theory. The relative stability of the studied compounds was af

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Joshi, Bhawani Datt. "STRUCTURAL, ELECTRONIC AND VIBRATIONAL STUDY OF 4, 6-DICHLORO-5-METHYLPYRIMIDINE: A DFT APPROACH." Journal of Institute of Science and Technology 22, no. 1 (2017): 51–60. http://dx.doi.org/10.3126/jist.v22i1.17740.

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Molecular structure, molecular electrostatic potential (MEP) and theoretical vibrational spectra of 4, 6-dichloro-5-methylpyrimidine (DMP) molecule have been presented in this paper. The vibrational spectra were calculated for monomer, dimer and unit cell DMP molecule using density function theory (DFT) and ab initio Hartree-Fock (HF) (for monomer) method employing 6-311++G (d, p) basis set using Gaussian 09 program. The frequencies obtained by DFT have smaller values than obtained from HF due to the inclusion of electron correlation in the previous one. Electronic absorption calculations are

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Li, Xiao-Hong, Hong-Ling Cui, and Rui-Zhou Zhang. "Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one." Canadian Journal of Physics 95, no. 4 (2017): 353–60. http://dx.doi.org/10.1139/cjp-2016-0684.

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The density functional theory method was used to calculate the vibrational spectrum, geometrical structure of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one in the ground state. The analysis of natural bond orbital (NBO) was also performed. The infrared spectrum was obtained and interpreted by means of potential energies distributions. NBO analysis shows that electron donation from LP(1)N atom to the anti-bonding acceptor σ*(C6–C12) of the phenyl ring results in the stabilization of 43.9 kJ/mol. The predicted NLO properties show that the βtot of the title compound is larger tha

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ZHAO, WEI-NA, and WEN-KAI CHEN. "STRUCTURES AND ELECTRONIC PROPERTIES OF A Co2P CLUSTER DEPOSITED ON THE RUTILE TiO2(110) SURFACE BY FIRST–PRINCIPLES CALCULATIONS." Journal of Theoretical and Computational Chemistry 12, no. 01 (2013): 1250102. http://dx.doi.org/10.1142/s0219633612501027.

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The structures and electronic properties of different Co2P -supporting configurations on the rutile TiO2 (110) surface have been investigated by first-principles density functional theory (DFT) calculations. A number of possible structural candidates and adsorption sites have been considered, while the calculations are executed on periodic systems using slab model. Our results indicate that the O atoms on TiO2 (110) turn out to be preferable for the cluster to adsorb by Co atoms, with the largest adsorption energy of 211.50 kJ/mol in the most favorable model. According to the Mulliken charge a

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Lin, Hua, Yuzhu Liu, Wenyi Yin, et al. "The studies on the physical and dissociation properties of chlorobenzene under external electric fields." Journal of Theoretical and Computational Chemistry 17, no. 04 (2018): 1850029. http://dx.doi.org/10.1142/s0219633618500293.

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Chlorobenzene is one of the Persistent Organic Pollutants (POPs) threatening human health. It is significant to study the degradation mechanism under external electric fields. Based on the density functional theory, the physical and dissociation properties including C–Cl bond length, total energy, dipole moment, frontier orbital energy, energy gap, IR spectrum, UV-vis absorption spectrum and potential energy curve are studied under external electric fields. According to these results, it is found that the C–Cl bond length becomes longer and tends to break with the increase of external electric

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Cao, Mei Juan, Zhi Cheng Sun, Lu Hai Li, Yuan Bin She, Zuo Lin Yang, and Tian Yue Wu. "DFT Study on Geometric and Electronic Structures Properties of Dye Sensitizers." Applied Mechanics and Materials 748 (April 2015): 197–200. http://dx.doi.org/10.4028/www.scientific.net/amm.748.197.

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A series of porphyrin sensitizers with different central metal ions (PMn, PFe, PCo, PNi, PCu, and PZn) have been studied based on density functional theory (DFT). The geometric structure of the dyes was optimized and the frontier molecular orbital were calculated. The result shows that the LUMO levels of PFe, PNi and PZn were much lower than that of PMn, PCo and PCu, which suggest a lower energy barrier for electron transfer from the donor to the acceptor tunneling. Furthermore, the energy gap of HOMO and LUMO for PFe was only 0.81 eV, it indicates a significant red shift of the absorption spe

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