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Journal articles on the topic 'Frontier molecular orbital energies'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Holubová, Jana, Zdeněk Černošek, and Ivan Pavlík. "Niobocene Dichloride and Niobocene Diiodide: Electronic Absorption Spectra and Electron Spin Resonance." Collection of Czechoslovak Chemical Communications 63, no. 5 (1998): 628–35. http://dx.doi.org/10.1135/cccc19980628.

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The effect of the halide ligand on the bonding of niobium in niobocene dichloride and niobocene diiodide was investigated. The electronic absorption spectra of the two compounds in the range of d-d transitions were resolved into four bands corresponding to transitions of the d1 electron between five frontier orbitals in a molecule of symmetry point group C2v. The energies of the frontier molecular orbitals were determined relatively to the energy of the orbitals in the spherically symmetric ligand field formed by the appropriate halide ligands. The effect of the halide ligands on the spin-orbi

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2

Franco, Francisco C. "Tuning the optoelectronic properties of oligothiophenes for solar cell applications by varying the number of cyano and fluoro substituents for solar cell applications: A theoretical study." Journal of Chemical Research 44, no. 3-4 (2019): 235–42. http://dx.doi.org/10.1177/1747519819893884.

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Chemical modifications through substitution are observed to be effective in controlling the optoelectronic properties of various polymers for different applications. In this study, density functional theory–based calculations are employed to investigate the optoelectronic properties of several oligothiophenes based on poly(3-hexylthiophene-2,5-diyl) by varying the number of fluoro and cyano substituents attached. The resulting structures of the polymer derivatives are affected by the electrostatic interactions between the cyano or fluoro groups and the adjacent thiophene unit. Of the two, cyan

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3

Mujahid, M., P. Yogeeswari, D. Sriram, et al. "Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies." RSC Advances 5, no. 129 (2015): 106448–60. http://dx.doi.org/10.1039/c5ra21737g.

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We report new spiro chromone scaffold derived molecules possessing in vitro anti-tubercular activities. QSAR based molecular modeling studies correlated the bioactivities with the frontier molecular orbital energies.

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4

Huang, Q., L. Kong, and L. Wang. "Applications of Frontier Molecular Orbital Energies in QSAR Studies." Bulletin of Environmental Contamination and Toxicology 56, no. 5 (1996): 758–65. http://dx.doi.org/10.1007/s001289900111.

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5

Shi, Ya-Rui, Hui-Ling Wei, and Yu-Fang Liu. "The role of electron-attracting substituents and molecular stacking motifs in the charge transport of tetraazapyrene derivatives." New Journal of Chemistry 43, no. 15 (2019): 5706–18. http://dx.doi.org/10.1039/c9nj00477g.

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6

Adejumo, Temiloluwa T., Nikolaos V. Tzouras, Leandros P. Zorba, et al. "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes." Molecules 25, no. 18 (2020): 4043. http://dx.doi.org/10.3390/molecules25184043.

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Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has

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7

Liu, Zhao, Shu-Tao Wang, Yan-Song Hu, Jia-Rong You, Yong-Sheng Xv, and Jun-Qiang Lei. "Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT)." Journal of Chemistry 2022 (November 17, 2022): 1–8. http://dx.doi.org/10.1155/2022/4321595.

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Indocyanine green is a great near-infrared fluorescence with good luminescent properties and important medical applications. In this paper, the theoretical spectrum and orbital model of its molecular level are established. The two most probable conformations were studied, and their energies, vibrational spectra, UV-Vis absorption spectra, frontier molecular orbitals (HOMO and LUMO), and energy gaps were obtained by density functional theory (DFT) calculations, respectively. This provides a theoretical and design basis for the development of novel dyes similar to indocyanine green dyes and a re

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8

LI, JUN, LIAN-CAI XU, SI-YAN LIAO, KANG-CHENG ZHENG, and LIANG-NIAN JI. "DFT/TDDFT STUDY ON DNA-BINDING AND SPECTRAL PROPERTIES OF "LIGHT SWITCH" COMPLEX [Ru(phen)2 (taptp)]2+ IN AQUEOUS SOLUTION." Journal of Theoretical and Computational Chemistry 07, no. 06 (2008): 1147–58. http://dx.doi.org/10.1142/s0219633608004490.

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The theoretical studies on the electronic structure, DNA-binding, and absorption-spectral properties of "light switch" complex [ Ru ( phen )2( taptp )]2+ (phen = 1,10-phenanthroline; taptp = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene) in aqueous solution have been carried out using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The results show the following: (i) The solvent effect makes all the frontier molecular orbital energies of complex to increase to a certain extent; however, the energies (ε LUMO + x) of some frontier unoccupied molecular orbitals (MOs)

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9

SU, WEN-YONG, YAN-PING JIN, and FENG WANG. "QUANTUM CHEMICAL STUDY OF ELECTRONIC TRANSPORT PROPERTIES OF BIPHENYLDITHIOL MOLECULAR JUNCTION." Modern Physics Letters B 23, no. 28 (2009): 3341–51. http://dx.doi.org/10.1142/s0217984909021399.

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Applying the elastic scattering Green's function theory in combination with the frontier molecular orbital theory for describing the surface-molecule coupling and hybrid density-function theory for geometrical and electronic structure calculations, we successfully reproduce the current–voltage properties of the 4,4-biphenyldithiol molecular junction, which has been measured using a lock-in technique by Lee et al.1 We also analyze the conductance characteristics of different dimensional electrodes in contact with the molecular device, and we think that the one-dimensional formula is consistent

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10

Cagardová, Denisa, and Vladimír Lukeš. "Molecular orbital analysis of selected organic p-type and n-type conducting small molecules." Acta Chimica Slovaca 10, no. 1 (2017): 6–16. http://dx.doi.org/10.1515/acs-2017-0002.

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Abstract In this article, the selected series of commercially available p-type and n-type semiconducting small molecules are systematically studied by density functional theory using the B3LYP hybrid functional and 6-311G(2d,p) basis set. The optimal geometries of each molecule in the electronic neutral and corresponding charged states are calculated. The evaluated energies of frontier molecular orbitals and electronic band gaps are mutually compared together with adiabatic electronic intramolecular reorganization energies. The chemical accuracy of the evaluated theoretical quantities is estim

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11

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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12

Jumabaev, A., A. Norkulov, and S. Mahammadiev. "STUDY OF FORMATION MECHANISMS OF COMPLEXES FORMED WITH GLYOXAL SOLUTIONS USING QUANTUM CHEMICAL CALCULATIONS." 2022-yil 3-son (133/1) ANIQ FANLAR SERIYASI 1, no. 1 (2025): 76–90. https://doi.org/10.59251/2181-1296.2025.v1.149.1.3182.

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In this work, interactions of glyoxal in ethyl alcohol, water and dimethylsulfoxide (DMSO) complexes and their spectral manifestations were studied using ab-initio calculations. The molecular forces, bond structure and interactions present in the molecule were analyzed. When complex formation energies are calculated, this energy increases as the number of molecules increases. Mulliken charge distributions were also analyzed through the optimal geometry of the molecules. Calculations showed that the complexes are formed through atoms in the C=O and C-H groups of glyoxal. It was shown that the c

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13

Matin, Mohammad A., Mohammad Alauddin, Tapas Debnath, M. Saiful Islam, and Mohammed A. Aziz. "DFT and TD-DFT Study of [Tris(dithiolato)M]3- Complexes[M= Cr, Mn and Fe]: Electronic Structures, Properties and Analyses." Dhaka University Journal of Science 67, no. 1 (2019): 63–68. http://dx.doi.org/10.3329/dujs.v67i1.54576.

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Using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods, transition metal complexes of benzene-1, 2-dithiolate (L2-) ligand from Cr to Fe have been studied theoretically. The ground state geometries, binding energies, UV-Visible spectra (UV-Vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been calculated. The structural parameters are in good accord with the experimental data. The metal-ligand binding energies are one (1) order of magnitude higher than the physisorption energy of a benzene-1, 2-dt

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14

Hu, Xiaoling, Xingang Jia, Kehe Su, and Xuefan Gu. "Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids." Open Chemistry 18, no. 1 (2020): 576–83. http://dx.doi.org/10.1515/chem-2020-0068.

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AbstractElectronic structural properties of the three different imidazolium-based ionic liquids, namely, 1-butyl-3-methyl imidazolium bromide (C4mimBr), 1-(4-hydroxybutyl)-3-methylimidazolium bromide (C4OHmimBr), and 1-(4-aminobutyl)-3-methylimidazolium bromide (C4NH2mimBr), were investigated with density functional theory at the B3LYP/6-311++G(d,p) level. The conformations of the mentioned cations were fully studied first using CONFLEX 8.A program. The quantum theory of atoms in molecules was used to investigate the nature of intramolecular interactions. The counterpoise-corrected ion pairs b

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15

Avijit, Banerji, and Acharjee Nivedita. "1,3-Dipolar cycloadditions. Part-XVI Frontier molecular orbitals of C-aryl-N-methyl nitrones1'2 - A DFT study." Journal of Indian Chemical Society Vol. 86, Oct 2009 (2009): 1068–71. https://doi.org/10.5281/zenodo.5820487.

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Centre of Advanced Studies on Natural Products including Organic Synthesis, Department of Chemistry, University College of Science, University of Calcutta, 92, Acharya Prafulla Chandra Road, Kolkata-700 009, India <em>E-mail</em> : ablabcu@yahoo.co.uk <em>Manuscript received I April 2009, accepted 3 June 2009</em> Molecular orbital calculations have been performed by OFT calculations using B3LYP theory and 6-31 G (d) level of approximation for <em>C</em>-(4-chlorophenyl)-N-methyl nitrone on the basis of its optimised geometry. The effect of substitutions on orbital energies have been deduced b

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16

Toh, Pek Lan, and Suh Miin Wang. "Molecular Structures, Rotational Barriers, and Density Functional Theory Studies on 3,5-Diamino-6-(2,3-Dichlorophenyl)-1,2,4-Triazine." Applied Mechanics and Materials 892 (June 2019): 185–92. http://dx.doi.org/10.4028/www.scientific.net/amm.892.185.

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In this report, different hybrid Density Functional Theory (DFT) methods were utilized to determine the geometries, total energies, Frontier molecular orbitals, atomic charges, and rotational barriers of 3,5-Diamino-6-(2,3-Dichlorophenyl)-1,2,4-Triazine, C9H7Cl2N5 molecular system. All optimized geometrical parameters (i.e. bond lengths, bond angles, and dihedral angles) were then compared with the experimental data, which reported by Sridhar and Ravikumar in 2009 [5]. Also, the results of electronic structures (i.e. total energies, Frontier molecular orbitals, atomic charges, and others) obta

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17

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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18

Ibragimova, U. M., N. V. Valuisky, S. A. Sorokina, X. I. Zhukova, V. R. Raiberg, and R. A. Litvinov. "Antiglycation Activity of Isoindole Derivatives and Its Prediction Using Frontier Molecular Orbital Energies." Molecular Biology 58, no. 6 (2024): 1157–64. https://doi.org/10.1134/s0026893324700638.

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19

Li, Xiao-Hong, Rui-Zhou Zhang, and Xian-Zhou Zhang. "Theoretical investigation on the geometric, spectroscopic, nonlinear optical parameter, and frontier molecular orbital of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one by DFT/ab initio calculations." Canadian Journal of Chemistry 91, no. 12 (2013): 1225–32. http://dx.doi.org/10.1139/cjc-2013-0361.

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Quantum chemical calculations of energies, geometries, and vibrational wavenumbers of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one (C17H16O3) in the ground state were carried out by the using ab initio Hartree−Fock and density functional theory (DFT/B3LYP) methods with the 6-311++G** basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions. The theoretical spectrograms for IR spectra of the title compound have been construc

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20

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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Abdel-Sattar, Nour E. A., Abeer M. El-Naggar, and M. S. A. Abdel-Mottaleb. "Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling." Journal of Chemistry 2017 (2017): 1–11. http://dx.doi.org/10.1155/2017/4102796.

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This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT) framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

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22

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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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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24

Dehestani, Maryam, and Leila Zeidabadinejad. "QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)." Journal of the Serbian Chemical Society 80, no. 8 (2015): 997–1008. http://dx.doi.org/10.2298/jsc150224027z.

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Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d) theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di (1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II) complexes: ZnLCl2 (1), ZnLBr2 (2) and ZnLI2 (3). The topological parameters derived from Bader theory were also analyzed; these are characteristics of Zn-bond critical points and also of ring critical points. The calculated structural parameters are the frontier molecular orbital energies highest occupied molecular o

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25

Al-Wahaibi, Lamya H., Munusamy Govindarajan, Ali A. El-Emam, and Mohamed I. Attia. "Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) insights, electronic profiling and DFT computations on ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-nitrophenyl)methanone, an imidazole-bearing anti-Candida agent." Open Chemistry 16, no. 1 (2018): 50–63. http://dx.doi.org/10.1515/chem-2018-0005.

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AbstractThe anti-Candida agent, ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]amnio}oxy(4-nitropheny) methanone (IPAONM), was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR) characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were cal

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Stanzel, Jörg, Emad F. Aziz, Matthias Neeb, and Wolfgang Eberhardt. "Photoelectron Spectroscopy on Small Anionic Copper-Carbonyl Clusters." Collection of Czechoslovak Chemical Communications 72, no. 1 (2007): 1–14. http://dx.doi.org/10.1135/cccc20070001.

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Anion photoelectron spectroscopy in combination with density functional theory (DFT) calculations has been used to study mono- and dinuclear copper-carbonyl clusters Cun(CO)m- (n = 1, 2; m = 2-5). The adiabatic detachment energies of the anions have been measured which correspond to the electron affinities of the respective neutral species. The corresponding values are 0.95 eV for Cu(CO)2, 1.02 eV for Cu(CO)3, 1.04 eV for Cu(CO)4, 1.43 eV for Cu2(CO)4, and 1.19 eV for Cu2(CO)5. All spectra exhibit a pronounced vibrational fine structure on the adiabatic photodetachment peak. The energy splitti

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Wearing, Emily R., Yu-Cheng Yeh, Gianmarco G. Terrones, et al. "Visible light–mediated aza Paternò–Büchi reaction of acyclic oximes and alkenes to azetidines." Science 384, no. 6703 (2024): 1468–76. http://dx.doi.org/10.1126/science.adj6771.

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The aza Paternò–Büchi reaction is a [2+2]-cycloaddition reaction between imines and alkenes that produces azetidines, four-membered nitrogen-containing heterocycles. Currently, successful examples rely primarily on either intramolecular variants or cyclic imine equivalents. To unlock the full synthetic potential of aza Paternò–Büchi reactions, it is essential to extend the reaction to acyclic imine equivalents. Here, we report that matching of the frontier molecular orbital energies of alkenes with those of acyclic oximes enables visible light–mediated aza Paternò–Büchi reactions through tripl

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Bernal, Anthony, Edgar A. Márquez, Máryury Flores-Sumoza, et al. "Molecular Modeling of Vasodilatory Activity: Unveiling Novel Candidates Through Density Functional Theory, QSAR, and Molecular Dynamics." International Journal of Molecular Sciences 25, no. 23 (2024): 12649. http://dx.doi.org/10.3390/ijms252312649.

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Cardiovascular diseases (CVD) pose a significant global health challenge, requiring innovative therapeutic strategies. Vasodilators, which are central to vasodilation and blood pressure reduction, play a crucial role in cardiovascular treatment. This study integrates quantitative structure– (QSAR) modeling and molecular dynamics (MD) simulations to predict the biological activity and interactions of vasodilatory compounds with the aim to repurpose drugs already known and estimateing their potential use as vasodilators. By exploring molecular descriptors, such as electronegativity, softness, an

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Shekarkhand, Marzieh, Karim Zare, Majid Monajjemi, Elham Tazikeh-Lemeski, and Masoumeh Sayadian. "Computational study of heterocyclic anticancer compounds through nbo method." Nexo Revista Científica 35, no. 01 (2022): 367–81. http://dx.doi.org/10.5377/nexo.v35i01.13982.

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In the present study NBO method contain the HOMO and the LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO and LUMO) and Molecular Electrostatic Potential map of the compound was produced by using the π stacking of structures and anticancer activity of molecules. The NBO analysis was suggested that the molecular system contains π- π interaction, strong conjugative interactions and the molecule become more polarized owing to the movement of π-electron cloud from donor to acceptor. NBO, HOMO and LUMO energies, wer

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Wang, Yan, Han Wei Tang, and Guang Hua Nie. "Electronic Structures and Spectral Properties of 4-Thiophene-1,8-Naphthalimide Derivatives." Advanced Materials Research 887-888 (February 2014): 422–25. http://dx.doi.org/10.4028/www.scientific.net/amr.887-888.422.

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The molecular geometries, frontier molecular orbital properties, absorption and emission properties of seven 4-thiophene-1,8-naphthalimide derivatives are studied. The ground state optimized structures are obtained by density functional theory (DFT). The lowest singlet states are studied with the configuration interaction singles (CIS) approach. The transition energies of absorption and emission are obtained using time-dependent density functional theory (TD-DFT). It was found that, the 1,8-naphthalimide derivatives with an electron-donating group on the thiophene ring have enhanced fluorescen

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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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Diers, James R., Masahiko Taniguchi, Hai Du, et al. "Database of frontier molecular orbitals for diverse tetrapyrrole macrocycles." Journal of Porphyrins and Phthalocyanines 29, no. 05n06 (2025): 595–692. https://doi.org/10.1142/s1088424625500488.

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The four frontier molecular orbitals (MOs) of tetrapyrrole macrocycles determine numerous physicochemical properties, including electronic spectra, redox potentials, coordination chemistry, and sites of chemical reactivity. Here, the energies and electron distributions of the frontier MOs of [Formula: see text]350 tetrapyrrole macrocycles are provided. The MO characteristics have been determined by density functional theory calculations using two functionals. The MO energies can be input into a published calculational module (GOUTERMAN) for predictions and evaluation of optical spectra. The fo

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Kepceoğlu, Abdullah, and Yavuz Ekincioğlu. "Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers." Düzce Üniversitesi Bilim ve Teknoloji Dergisi 13, no. 1 (2025): 64–94. https://doi.org/10.29130/dubited.1396459.

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This research paper aims to analyse the molecular properties of fluoroaniline and fluoroanisole isomers through a range of theoretical methods. These methods include optimization of molecular structures, conformational analysis, and calculation of nonlinear optics (NLO) properties, frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies, chemical reactivity descriptors (ionization potentials - vertical and adiabatic, electron affinity, chemical hardness, softness, and electronegativity), molecular electrostatic potential (MEP), natural bonding orbital (NBO), and UV-Vis spectra. T

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34

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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35

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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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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37

Zhang, Zheng-Feng, and Ming-Der Su. "Insights into the Factors Controlling the Origin of Activation Barriers in the [2 + 2] Cycloaddition Reactions of Heavy Imine-like Molecules Featuring a Ge=Group 15 Double Bond with Heterocumulenes." Molecules 30, no. 9 (2025): 1905. https://doi.org/10.3390/molecules30091905.

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The [2 + 2] cycloaddition reactions of the heterocumulene (N=C=N) with the heavy imine-like molecule Ge=G15-Rea (G15 = Group 15 element) were examined using density functional theory (M06-2X-D3/def2-TZVP). The theoretical findings indicate that the doubly bonded Ge=G15 moiety in Ge=G15-Rea (L1L2Ge=G15L3) is characterized by electron-sharing bonding between the triplet L1L2Ge and triplet G15–L3 fragments. All five Ge=G15-based heavy imine analogues readily undergo [2 + 2] cycloaddition reactions with N=C=N. Energy decomposition analysis (EDA–NOCV) suggests that the [2 + 2] cycloaddition reactio

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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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Yarullin, A. R., M. Yu Ovchinnikov, and S. L. Khursan. "ROLE OF FRONTIER MOLECULAR ORBITAL ENERGIES IN [3+2]-CYCLIZATION OF NITRILE OXIDE TO ACETONITRILE." Izvestia Ufimskogo Nauchnogo Tsentra RAN, no. 4 (December 11, 2019): 121–24. http://dx.doi.org/10.31040/2222-8349-2019-0-4-121-124.

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Richtar, Jan, Lucia Ivanova, Dong Ryeol Whang, et al. "Tunable Properties of Nature-Inspired N,N′-Alkylated Riboflavin Semiconductors." Molecules 26, no. 1 (2020): 27. http://dx.doi.org/10.3390/molecules26010027.

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A series of novel soluble nature-inspired flavin derivatives substituted with short butyl and bulky ethyl-adamantyl alkyl groups was prepared via simple and straightforward synthetic approach with moderate to good yields. The comprehensive characterization of the materials, to assess their application potential, has demonstrated that the modification of the conjugated flavin core enables delicate tuning of the absorption and emission properties, optical bandgap, frontier molecular orbital energies, melting points, and thermal stability. Moreover, the thin films prepared thereof exhibit smooth

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Klyukin, Ilya N., Anastasia V. Kolbunova, Alexander S. Novikov, Konstantin Yu Zhizhin, and Nikolay T. Kuznetsov. "Theoretical Investigation of Bond Dissociation Energies of exo-Polyhedral B–H and B–F Bonds of closo-Borate Anions [BnHn−1X]2− (n = 6, 10, 12; X = H, F)." Computation 13, no. 2 (2025): 28. https://doi.org/10.3390/computation13020028.

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This paper reports on a theoretical investigation of the bond dissociation energies of B–H and B–F interactions of closo-borate anions [BnHn−1X]2− (n = 6, 10 and 12; X = H and F), in which homolytic and heterolytic bond breaking cases were considered, and the main trends in bond dissociation energy values were analysed. The wB97X-D3/TZVPP level of theory was applied for geometry optimisation of the molecular species under consideration. DLPNO-CCSDT/CBS single-point calculations were made to ensure an accurate estimation of the target systems’ electronic energy. The correlations between the val

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Hussain, Shahid, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, et al. "Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2." Journal of Chemistry 2020 (February 23, 2020): 1–12. http://dx.doi.org/10.1155/2020/2629596.

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Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dip

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43

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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44

Lefi, Nizar, Aleksandr S. Kazachenko, Murugesan Raja, Noureddine Issaoui, and Anna S. Kazachenko. "Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors." Molecules 28, no. 6 (2023): 2669. http://dx.doi.org/10.3390/molecules28062669.

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In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title compound have been optimized. Molecular electrostatic potential (MEP) was computed using the B3LYP/6-311++G(d,p) level of theory. The time-dependent density functional theory (TD-DFT) approach was used to simulate the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) on the one hand to achieve the frontier orbital gap and on the other hand to calculate the UV–visible spectrum of th

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45

GENÇ, Fatma, and Fatma KANDEMİRLİ. "Effect of the Al Doping on the Sensing Behaviour of Carbon Nanotubes Toward Carbazochrome: a Computational Study." Afyon Kocatepe University Journal of Sciences and Engineering 22, no. 6 (2022): 1279–89. http://dx.doi.org/10.35414/akufemubid.1139039.

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In the current report, the interaction of Al-doped carbon nanotubes (CNT) with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with the M06-2X functional and 6-31G* basis set. The global index including frontier molecular orbital energies, hardness, softness, chemical Gibbs energies and some parameters and NLO properties of Carbazochrome, Al doped CNT and complexes formed between their were calculated and evaluated. Electron localization function (ELF) calculations were performed to validate the essence of the formed bonding model progress along the interaction. It is

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46

Bhatta, Ram S., and Mesfin Tsige. "Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material." International Journal of Photoenergy 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/708048.

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Small conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. However, industrial development of SCM-based OPV devices requires improving their performance, which in turn relies on the fundamental understanding of structural dependence of electronic properties of SCMs. Herein, we report the structural and electronic properties of the BCNDTS molecule as a model system for acceptor-acceptor-donor-acceptor-acceptor (A-A-D-A-A) type SCMs, using density

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Liu, Huanhuan, Quanyuan Chen, Shenghan Zhang, and Xinying Li. "Relationship of mineralization of amino naphthalene sulfonic acids by Fenton oxidation and frontier molecular orbital energies." Chemical Engineering Journal 247 (July 2014): 275–82. http://dx.doi.org/10.1016/j.cej.2014.03.019.

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Hassan, Abrar Ul, and Cihat Guleryuz. "THEORETICAL EVALUATION OF THE PERMEABILITY OF DISCHARGE ITEM (LiOOH) IN Li-O2 BATTERIES." Latin American Applied Research - An international journal 51, no. 3 (2021): 153–57. http://dx.doi.org/10.52292/j.laar.2021.595.

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Both lithium ions and protons have been directly implicated in oxygen reduction and evolutionary responses and lithium hydroperoxide and lithium hydroxide are recognized as prevailing discharge ingredients. Attributes of lithium hydroperoxide shall be evaluated in principle. Impressively, the reaction of lithium hydroperoxide to triiodide shows quicker material properties, which allows a slightly lower excessive-potential during the charging cycle. The frontier molecular orbitals (FMOs), UV-Vis, and solvation model-based studies remained unknown. Therefore, we intended to study the Reaction pa

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Mahmud, Md Anas, Ajoy Kumer, Unesco Chakma, Debashis Howlader, Khondaker Afrina Hoque, and Al-Nakib Chowdury. "Fabrication of Computationally Designed Cathode Material for a High-Performance Na-Ion Battery." ECS Transactions 107, no. 1 (2022): 15681–92. http://dx.doi.org/10.1149/10701.15681ecst.

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Sodium containing vanadium-based halophosphates {Na3V2(PO4)2X3, where X= F, Cl, Br, and I were chosen to use as cathode materials with a purpose to construct the high-performance Na-ion battery. Initially, cathode materials, Na3V2(PO2)4F3, Na3V2(PO2)4Cl3, Na3V2(PO2)4Br3, and Na3V2(PO2)4I3 were analyzed for the primary screening of electronic band structure and structural geometry through the first principle method GGA with PBE functional and bandgap of 0.00 eV was obtained for all cathode materials. Again, the DOS and PDOS were assessed to show how all atoms contribute to the conduction band (

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Arjunan, V., S. Senthilkumari, and S. Mohan. "Structure, Vibrations, Molecular Orbitals, Reactivity Properties of 3-Trifluoromethylphenylchloroformate by FT-IR, FT-Raman, FT-NMR and DFT Studies." Asian Journal of Chemistry 31, no. 8 (2019): 1737–47. http://dx.doi.org/10.14233/ajchem.2019.22005.

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The geometry of 3-trifluoromethylphenylchloroformate (FMPCF) was optimized with B3LYP method using 6–311++G** and cc–pVTZ basis sets. The molecular structural parameters and thermodynamic properties of the compound have been determined. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned, analyzed and the theoretical results were compared with the experimental data. The energies of important molecular orbitals of the compound are also evaluated from DFT method. The Frontier orbital energy gap (ELUMO–EHOMO) is found to be 6.2143 eV. The extreme limi

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