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Journal articles on the topic 'Molecular orbital analysis'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Sekino, Hideo, Yasuo Sengoku, Shinichiro Sugiki, and Noriyuki Kurita. "Molecular orbital analysis based on fragment molecular orbital scheme." Chemical Physics Letters 378, no. 5-6 (2003): 589–97. http://dx.doi.org/10.1016/s0009-2614(03)01332-0.

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2

Ebisawa, Shuichi, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, and Tetsuya Taketsugu. "Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement." Physical Chemistry Chemical Physics 24, no. 6 (2022): 3532–45. http://dx.doi.org/10.1039/d1cp04491e.

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3

Kawai, Jun. "Chemical State Analysis by Soft X-ray Emission Spectra with Molecular-Orbital Calculations." Advances in X-ray Analysis 34 (1990): 91–103. http://dx.doi.org/10.1154/s0376030800014361.

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This paper deals with soft X-ray spectra of compounds which have one or more spectator hole(s) in the valence orbitals. The aim is to give a simple picture of the complicated chemical effects and to describe implications of the chemical effects to know the chemical state from the complicated spectra of materials. The first example of the system which has a spectator hole in the valence orbital is the intensity modifications of the shake-off satellites (KM-→LM) in chlorine Kα spectra. The second example of the system which has spectator holes in the valence orbitals is the multiplet structure o

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4

Tanaka, Kiyoaki. "X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework." Acta Crystallographica Section A Foundations and Advances 74, no. 4 (2018): 345–56. http://dx.doi.org/10.1107/s2053273318005478.

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Molecular orbitals were obtained by X-ray molecular orbital analysis (XMO). The initial molecular orbitals (MOs) of the refinement were calculated by the ab initio self-consistent field (SCF) MO method. Well tempered basis functions were selected since they do not produce cusps at the atomic positions on the residual density maps. X-ray structure factors calculated from the MOs were fitted to observed structure factors by the least-squares method, keeping the orthonormal relationship between MOs. However, the MO coefficients correlate severely with each other, since basis functions are compose

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5

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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6

Schäffer, Claus E., Christian Anthon, and Jesper Bendix. "Bridging Kohn - Sham DFT and the Angular Overlap Model. Ligand-Field Parameters and Bond Covalencies in Tetrahedral Complexes." Australian Journal of Chemistry 62, no. 10 (2009): 1271. http://dx.doi.org/10.1071/ch09335.

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Kohn–Sham density functional theory (DFT), constrained by the average-of-configuration computations, allows the valence shell of regular tetrahedral chlorido complexes of a complete series of 3d transition metal ions to be orbitally compared. The concept of classificational parentage provides a handle on the discussion of the energetic ordering of all the valence orbitals and illuminates an almost identical ordering for all the systems. Only the participation of the metal 4s orbital in bonding causes a few minor fluctuations. The partially filled ‘3d’ molecular orbitals sit in an energy window

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7

Pradhan, Manas Ranjan, and E. G. Rajan. "Orbital Structure Analysis in Molecular Electronics." International Journal of Computer Applications 4, no. 8 (2010): 35–43. http://dx.doi.org/10.5120/846-1181.

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8

Dupuis, Michel, and Meghana Nallapu. "Maximal orbital analysis of molecular wavefunctions." Journal of Computational Chemistry 40, no. 1 (2018): 39–50. http://dx.doi.org/10.1002/jcc.25385.

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9

Le�o, M. B. C., and A. C. Pav�o. "Molecular orbital analysis of chemical carcinogens." International Journal of Quantum Chemistry 62, no. 3 (1997): 323–28. http://dx.doi.org/10.1002/(sici)1097-461x(1997)62:3<323::aid-qua11>3.0.co;2-a.

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10

Marcos, Enrique Sánchez, Joaquín Maraver, Manuel F. Ruíz-López, and Juan Bertrán. "Electrostatic interactions as a factor in the determination of the HOMO in the liquid state." Canadian Journal of Chemistry 64, no. 12 (1986): 2353–58. http://dx.doi.org/10.1139/v86-388.

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An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute–solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and abinitio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.

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11

Nurgaliyev, I., N. Burkhanova, and S. Rashidova. "COMPARATIVE ANALYSIS OF QUANTUM-CHEMICAL METHODS FOR CALCULATION ELECTRONIC CHARACTERISTICS OF POLYTHIOPHENES USED IN SOLAR ELEMENTS." EurasianUnionScientists 6, no. 9(78) (2020): 42–46. http://dx.doi.org/10.31618/esu.2413-9335.2020.6.78.1023.

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In this paper, a comparative analysis of semiempirical quantum chemical methods for calculating the energy of highest occupied molecular orbital (EHOMO) for various polythiophenes used in hybrid solar cells is carried out. The energies of the highest occupied ЕВЗМО (eV) molecular orbitals calculated by quantum-chemical methods. Models built using HyperChem 8.0. software

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12

Coitiño, Elena L., and Donald G. Truhlar. "Systematic Analysis of Bond Energies Calculated by the Integrated Molecular Orbital−Molecular Orbital Method." Journal of Physical Chemistry A 101, no. 25 (1997): 4641–45. http://dx.doi.org/10.1021/jp970520p.

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13

Tanaka, Kiyoaki. "X-Ray Molecular Orbital Analysis of Diformohydrazide." Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 278, no. 1 (1996): 111–16. http://dx.doi.org/10.1080/10587259608033662.

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14

Fehlner, Thomas P. "A molecular orbital analysis of four chromaboranes." Journal of Organometallic Chemistry 550, no. 1-2 (1998): 21–27. http://dx.doi.org/10.1016/s0022-328x(97)00174-5.

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15

Njapba, S. Augustine, and Galadanci M. S. Garba. "Density functional theory study of the nuclear magnetic resonance properties and natural bond orbital analysis of germanium-phenyl nanocluster." Dutse Journal of Pure and Applied Sciences 10, no. 2c (2024): 162–75. http://dx.doi.org/10.4314/dujopas.v10i2c.16.

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In this study, the optimized molecular geometry and vibrational frequencies of novel germanium-phenyl nanostructure were calculated using the hybrid functional B3LYP/Lanl2dz as implemented in Gaussian 09 program. The obtained geometries from the calculations of density functional theory were used to carry out natural bond orbital analysis. The stabilization energy E2 that is related to the delocalization trend of electrons from donor to acceptor orbitals was also computed. The higher the stabilization energy E2, between a bonding orbital and an acceptor orbital the greater the interaction betw

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16

Ogurtsov, Ivan, and Andrei Tihonovschi. "Ab Initio Analysis of Exchange Interactions in [V2O(BIPY)4CL2]2+ Complex." Chemistry Journal of Moldova 3, no. 1 (2008): 112–17. http://dx.doi.org/10.19261/cjm.2008.03(1).08.

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In this work an ab initio analysis of the binuclear vanadium complex [V2O(bipy)4Cl2]2+ electronic structure is performed. The ground state was calculated to be a quintet, which means a ferromagnetic interaction between centers. The orbitals participating in exchange interaction according to ROHF+CI calculations are two molecular orbitals consisting of vanadium d-orbitals and two molecular orbitals with main contributions from p-orbitals of bipyridine ligands perpendicular to V-V axis, vanadium d- and p-orbitals and μ-oxygen p-orbital. Calculated energy values of the multielectronic states are

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17

Galvão, Adelino M., and João L. Ferreira da Silva. "Analysis of 1H NMR Data for Arene-Metal Complexes Using Extended Huckel Calculations." Collection of Czechoslovak Chemical Communications 63, no. 3 (1998): 299–304. http://dx.doi.org/10.1135/cccc19980299.

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This work reports the use of extended Hückel molecular orbital (EHMO) calculations to correlate pz electronic densities of aromatic carbons in group VI metal-bis(η6-arene) complexes with the respective 1H NMR chemical shifts. The effect of delocalization on the acceptor properties and stabilization of ligand orbitals is analyzed comparing complexes of naphthalene, biphenyle and fluorene.

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18

Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride." Himalayan Physics 3 (December 26, 2012): 44–49. http://dx.doi.org/10.3126/hj.v3i0.7276.

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Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The results show that charge in electron density (ED) in the ?* and ?* anti bonding orbitals and E(2) energies confirms the occurrence of intra molecular charge transfer (ICT) within the molecule.The Himalayan PhysicsVol. 3, No. 32012

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19

Tanaka, Kiyoaki, and Yuko Wasada-Tsutsui. "X-ray molecular orbital analysis. II. Application to diformohydrazide, (NHCHO)₂." Acta Crystallographica Section A Foundations and Advances 77, no. 6 (2021): 593–610. http://dx.doi.org/10.1107/s2053273321006495.

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The molecular orbitals (MOs) of diformohydrazide have been determined from the electron density measured by X-ray diffraction. The experimental and refinement procedures are explained in detail and the validity of the obtained MOs is assessed from the crystallographic point of view. The X-ray structure factors were measured at 100 K by a four-circle diffractometer avoiding multiple diffraction, the effect of which on the structure factors is comparable to two-centre structure factors. There remained no significant peaks on the residual density map and the R factors reduced significantly. Among

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20

Anggraini, Yunita, and Inge Magdalena Sutjahja. "Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method." Revista de Chimie 72, no. 3 (2021): 198–209. http://dx.doi.org/10.37358/rc.21.3.8448.

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The Huckel method is an old fashion method to predict the molecular orbital and energies of  electrons in a conjugated molecule. Although Huckel`s theory`s approximations are relatively crude, its general results are still reasonable compared to the advanced computing method and experimental results for many molecules. This paper describes the Huckel calculation of biphenylene and benzo{3,4}cyclobuta{1,2-c}thiophene using the HuLis software. The benzo{3,4}cyclobuta{1,2-c}thiophene is a derivative of biphenylene, in which case one of the benzene rings is replaced by a thiophene ring. This chan

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21

Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives." Pharmaceutical and Biological Evaluations 5, no. 2 (2018): 27. http://dx.doi.org/10.26510/2394-0859.pbe.2018.04.

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Objective: Optimized molecular structures have been investigated by DFT/B3LYP method with 6-31G (d,p) basis set. Stability of Benzo and anthraquinodimethane derivatives 1-4, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed and the relocation of the electron density was determined. Molecular electrostatic potential (MEP), local density functional descriptors has been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier mol

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22

Kobayashi, Kohjiro, Kosuke Suzuki та Hiroshi Sakurai. "One-Dimensional Long Range Order of Autocorrelation Functions for Polyethylene Type Clusters Using the DV-Xα Method". Key Engineering Materials 534 (січень 2013): 17–21. http://dx.doi.org/10.4028/www.scientific.net/kem.534.17.

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sotropic and directional autocorrelation functions have been calculated using the DV-Xα method on polyethylene type clusters to investigate the effect of its characteristic dimensionality of the wavefunctions. Directional autocorrelation functions are calculated along the c-axis, the direction of the long chain of carbon atoms, and along an axis perpendicular to it. The analysis of the molecular orbital dependence of the autocorrelation function reveals that the long range order along the c-axis can be enhanced as increasing the length of the cluster and the orbitals near the highest occupied

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23

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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24

Chen, Peng, and Edward I. Solomon. "Frontier molecular orbital analysis of Cun–O2 reactivity." Journal of Inorganic Biochemistry 88, no. 3-4 (2002): 368–74. http://dx.doi.org/10.1016/s0162-0134(01)00349-x.

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25

Hermida-Ramón, Jose M., and Miguel A. Rı́os. "Ab initio molecular orbital analysis of acetaldehyde dimers." Chemical Physics Letters 290, no. 4-6 (1998): 431–36. http://dx.doi.org/10.1016/s0009-2614(98)00516-8.

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26

Leão, M. B. C., R. L. Longo, and A. C. Pavão. "A molecular orbital analysis of the DNA bases." Journal of Molecular Structure: THEOCHEM 490, no. 1-3 (1999): 145–53. http://dx.doi.org/10.1016/s0166-1280(99)00095-0.

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27

Balachandran, V., and V. Karunakaran. "Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 127 (June 2014): 473–83. http://dx.doi.org/10.1016/j.saa.2014.02.129.

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28

Haghdadi, Mina. "DFT molecular orbital calculations and natural bond orbital analysis of 1,2,7-thiadiazepane conformers." Monatshefte für Chemie - Chemical Monthly 144, no. 11 (2013): 1653–61. http://dx.doi.org/10.1007/s00706-013-1042-3.

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29

Penka, Emmanuel Fowe, and André Dieter Bandrauk. "Nonperturbative time-dependent density functional theory (TDDFT) and time-dependent electron localization function (TDELF) study of the ionization of OCS and CS2 with ultrashort intense laser pulses — Orientational effects." Canadian Journal of Chemistry 90, no. 7 (2012): 616–24. http://dx.doi.org/10.1139/v2012-039.

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The nonlinear nonperturbative response of OCS and CS2 to ultrashort (few cycles) intense laser pulses was studied numerically by time-dependent density functional theory (TDDFT) methods to understand molecular ionization as a function of laser–molecule orientation. A time-dependent electron localization function(TDELF) was used to visualize the nonlinear nonperturbative electron transfer occurring during the laser pulse. It was found that, for intensities I > 3.5 × 1014 W/cm2, the inner shell Kohn–Sham (KS) molecular orbitals contribute significantly to the ionization, whereas for the inten

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30

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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31

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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32

Li, Xiao-Hong, Rui-Zhou Zhang, and Xian-Zhou Zhang. "Theoretical investigation of some N-nitrosodiphenylamine biological molecules — A natural bond orbital (NBO) study." Canadian Journal of Chemistry 89, no. 10 (2011): 1230–35. http://dx.doi.org/10.1139/v11-084.

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Theoretical study of several N-nitrosodiphenylamine biological molecules has been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6–311G++(d,p) basis set. Geometries obtained from density functional theory (DFT) calculations were used to perform Natural bond orbital (NBO) analysis. The p characters of two nitrogen natural hybrid orbitals (NHOs) σN3−N2 increase with increasing σp values of the substituents on the benzene, which results in a lengthening of the N3–N2 bond. The p characters of oxygen NHO σO1−N2 and nitrogen NHO σO1−N2 bond o

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33

Harano, Takayuki, Yasuo Takeichi, Takuji Ohigashi, et al. "Azimuthal-rotation sample holder for molecular orientation analysis." Journal of Synchrotron Radiation 27, no. 5 (2020): 1167–71. http://dx.doi.org/10.1107/s160057752000990x.

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In this study, an azimuthal-rotation sample holder compatible with scanning transmission X-ray microscopy was developed. This holder exhibits improvement in the accuracy of rotation angles and reduces the displacement of the rotation axes during azimuthal rotation by using a crossed roller bearing. To evaluate the performance of the holder, the authors investigated the dependence of the optical density around the C K-edge absorption of π-orbital-oriented domains in natural spherical graphite on the rotational angle by using linearly horizontally and vertically polarized undulator radiation. Ba

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34

Fowe, Emmanuel Penka, and André Dieter Bandrauk. "Nonlinear time-dependent density functional theory investigation and visualization of ionizations in CO2 — Effects of laser intensities and molecular orientations." Canadian Journal of Chemistry 88, no. 11 (2010): 1186–94. http://dx.doi.org/10.1139/v10-108.

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Time-dependent density functional theory (TDDFT) studies of the ionization of CO2 by intense laser pulses Io ≥ 1 × 1014 W/cm2, at 800 nm are presented using the LB94 and the LDA potentials. Results reveal that for lower laser peak intensity, Io = 3.5 × 1014 W/cm2, the highest occupied molecular orbital (HOMO) contributes significantly to ionization owing to its lower ionization potential (IP), whereas the inner orbitals play the important role for higher laser peak intensities. Even though such lower orbitals have higher IP, the ionization process occurs when orbital densities are maximum alon

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35

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

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Vibrational and electronic analyses were conducted for quinoxaline utilizing FT-IR, FT – Raman, and UV–Vis–NIR techniques. Infrared intensities, Raman scattering data, vibrational wavenumbers, molecular geometry, and optimal structure were determined using the Density Functional Theory/ Becke's three-parameter exchange functional with the Lee-Yang-Parr correlation functional (DFT/B3LYP) method with a 6–31G** basis set. Electron localization and delocalization were examined through highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) analysis, while Molecular E

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36

Felegari, Zahra, and Majid Monajjemi. "AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study." Journal of Theoretical and Computational Chemistry 14, no. 03 (2015): 1550021. http://dx.doi.org/10.1142/s0219633615500212.

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In this work, the molecular structures of single-walled carbon nanotube (SWCNT), cyclophosphamide and cyclophosphamide–SWCNT complex were optimized B3LYP/6–31G* level of theory. The nanotube used in this study was a (5,5) SWCNT including 150 C atoms. The NBO analysis showed that the transfer electron can be occurred from the lone pair of oxygen (donor atom) in the cyclophosphamide to the σ* or π* orbitals of the carbon atoms (acceptor atoms) in the SWCNT. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap (HOMO–LUMO) were calculated for the

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37

Rajendrachari, Shashanka, Gururaj Kudur Jayaprakash, Anup Pandith, Abdullah Cahit Karaoglanli, and Orhan Uzun. "Electrocatalytic Investigation by Improving the Charge Kinetics between Carbon Electrodes and Dopamine Using Bio-Synthesized CuO Nanoparticles." Catalysts 12, no. 9 (2022): 994. http://dx.doi.org/10.3390/catal12090994.

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We have successfully studied the charge transfer kinetics between carbon paste electrodes and dopamine using green synthesized rectangular monoclinic CuO nanoparticles (NPs) prepared by Alchemilla vulgaris leaves with the one-pot green synthesis method. The scanning electron microscopy (SEM) results confirmed the monoclinic structure with a particle size of around 85 nm. The investigation of thermal properties was carried out by thermogravimetric (TG) and differential thermal analysis (DTA). We also studied the electrochemical response of green synthesized CuO nanoparticles to detect Dopamine

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38

Jotani, Mukesh M. "Crystal Structure Optimization and Semi-Empirical Quantum Chemical Calculations of Fused Bicyclic Heterocycles." Advanced Materials Research 1087 (February 2015): 59–63. http://dx.doi.org/10.4028/www.scientific.net/amr.1087.59.

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The crystal structures of two fused pyridine derivatives viz Ethyl 3-amino-6-phenyl-4-tolylfuro[2,3-b]pyridine-2-carboxylate (I) and Ethyl 3-amino-6-phenyl-4-tolylthieno[2,3-b] pyridine-2-carboxylate (II) were optimized by semi-empirical methods using MOPAC2009 program. The geometries optimized for both the structures from Austin Model 1 (AM1) and Parametrization Model 6 (PM6) describe the conformational discrepancy and crystal packing effects. The parametric molecular electrostatic potential (PMEP) calculated by AM1 semi-empirical method describe the involvement of nitrogen and oxygen atoms i

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39

Stulov, Yuriy V., and Sergey A. Kuznetsov. "(Digital Presentation) Study of the Intervalence Charge Transfer in a 18NaCl+Na₃SmF₆ Model System By Quantum Chemical Methods." ECS Transactions 109, no. 14 (2022): 143–53. http://dx.doi.org/10.1149/10914.0143ecst.

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The frontier orbital method showed a high informativity for the study of electron transfer in the model system 18NaCl+Na3SmF6. Structures having a high probability of electron transfer from the cathode to the samarium complex were observed when varying the transition state parameters. The influence of the full-symmetric oscillations Sm-F bonds and the boundary ion shift on the activation barrier, the frontier molecular orbitals energy and the delocalization character of the lowest unoccupied molecular orbital wave function in the samarium-containing model systems was systematically studied. Th

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40

Halet, Jean Francois, and D. Michael P. Mingos. "Molecular orbital analysis of dicarbido transition metal cluster compounds." Organometallics 7, no. 1 (1988): 51–58. http://dx.doi.org/10.1021/om00091a010.

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41

Shiozaki, Hisayoshi, Atsushi Oshida, Dongfeng Hou, and Masaru Matsuoka. "Conformational analysis of aminovinylpyrazine by semiempirical molecular orbital calculations." Dyes and Pigments 33, no. 1 (1997): 33–39. http://dx.doi.org/10.1016/s0143-7208(96)00036-8.

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42

Andruniow, Tadeusz, Jadwiga Kuta, Marek Z. Zgierski, and Pawel M. Kozlowski. "Molecular orbital analysis of anomalous trans effect in cobalamins." Chemical Physics Letters 410, no. 4-6 (2005): 410–16. http://dx.doi.org/10.1016/j.cplett.2005.04.111.

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Rocha, J. A. M. R., та A. C. Pavão. "Molecular orbital analysis of oxygen vacancy in YBa2Cu3O7−δ". Physica C: Superconductivity and its Applications 411, № 3-4 (2004): 148–51. http://dx.doi.org/10.1016/j.physc.2004.07.007.

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Onozato, Mayu, and Shigeru Ohshima. "ANALYSIS OF MUTAGENICITY OF NITROBENZANTHRONES BY MOLECULAR ORBITAL CALCULATIONS." Polycyclic Aromatic Compounds 26, no. 2 (2006): 93–101. http://dx.doi.org/10.1080/10406630600642113.

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Bagus, P. S., D. Coolbaugh, S. P. Kowalczyk, G. Pacchioni, and F. Parmigiani. "Molecular orbital theory for the analysis of photoemission spectra." Journal of Electron Spectroscopy and Related Phenomena 51 (January 1990): 69–74. http://dx.doi.org/10.1016/0368-2048(90)80142-w.

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

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The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of thiazolylazopyrimidine chromophores have been investigated by using density functional theories (DFT/B3LYP, PBE1PBE and BHand-HLYP) and Hartree–Fock (HF) methods with 6–31++G(d,p) basis set. The computed IR and NMR spectra are used to determine the types of the experimental bands observed. Also, the vibrational frequencies are supported on the basis of the potential energy distribution (PED) analysis calculated by using PBE1PBE method. The UV-vis spectrum h

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KRISHNA, KUMAR PANDEY. "A Molecular Orbital Analysis of the Bonding of Sulphur Monoxide and Sulphur Dioxide towards Rhodium." Journal of Indian Chemical Society Vol. 70, Nov-Dec 1993 (1993): 987–89. https://doi.org/10.5281/zenodo.5948452.

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School of Chemistry, Devi Ahilya University, Khandwa Road, lndore-452 001 <em>Manuscript received 9 July 1993</em> CNDO/2 molecular orbital calculations have been performed on the systems <em>trans</em>-[Rh(L)Cl(PH<sub>3</sub>)<sub>2]</sub> (L =SO, SO<sub>2</sub>) in order to investigate the nature and energetics of the bonding between rhodium and SO or SO<sub>2</sub> ligand. The computed trends for Rh-·S S-O and Rh-Cl bond strengths, as measured by Wiberg indices and charge distributions suggest that (i) the SO ligand is a better σ-donor and poor \(\pi\)-acceptor than the SO

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Mizuseki, Hiroshi, Rodion Belosludov, Amir Farajian, et al. "Molecular orbital analysis of frontier orbitals for molecular electronics: a case study of unimolecular rectifier and photovoltaic cell." Science and Technology of Advanced Materials 4, no. 4 (2003): 377–82. http://dx.doi.org/10.1016/s1468-6996(03)00061-5.

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Xu, Zhijie, Xiaoqing Lu, Yuanyuan Li, and Shuxian Wei. "Theoretical Analysis on Heteroleptic Cu(I)-Based Complexes for Dye-Sensitized Solar Cells: Effect of Anchors on Electronic Structure, Spectrum, Excitation, and Intramolecular and Interfacial Electron Transfer." Molecules 25, no. 16 (2020): 3681. http://dx.doi.org/10.3390/molecules25163681.

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Two groups of heteroleptic Cu(I)-based dyes were designed and theoretically investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Different anchors were integrated into the dye skeleton to shed light on how the type of anchor influenced the electronic structure, absorption spectrum, electron excitation, and intramolecular and interfacial electron transfer of dyes. The results indicated that, compared with other dyes, the dyes with cyanoacrylic acid and nitric acid exhibited more appropriate electron distributions in frontier molecular orbitals (FMOs), lower H

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Trapp, Melissa L., Jonathan K. Watts, Noham Weinberg, and B. Mario Pinto. "Component analysis of the X-C-Y anomeric effect (X = O, S; Y = F, OMe, NHMe) by DFT molecular orbital calculations and natural bond orbital analysis." Canadian Journal of Chemistry 84, no. 4 (2006): 692–701. http://dx.doi.org/10.1139/v06-048.

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Six 2-Y-substituted oxacyclohexane and thiacyclohexane heterocycles (Y = F, OMe, NHMe) were examined using DFT molecular orbital calculations. Natural bond orbital (NBO) analysis of the total energy behaviour yielded the orbital-interaction factors contributing to the conformational equilibria. The dipole moments of the optimized systems were used to estimate the electrostatic contributions to the anomeric effect. The primary determinant of the X-C-Y anomeric effect was found to be the orbital interaction components associated with the combined endo- and exo-anomeric effects acting in concert

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