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Journal articles on the topic 'Frontier molecular orbitals'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Braga, Letícia S., Daniel H. S. Leal, Kamil Kuca, and Teodorico C. Ramalho. "Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review." Current Organic Chemistry 24, no. 3 (2020): 314–31. http://dx.doi.org/10.2174/1385272824666200204121044.

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Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui&#039;s group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the

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2

Kitou, Shunsuke, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, and Hiroshi Sawa. "Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction." Crystals 10, no. 11 (2020): 998. http://dx.doi.org/10.3390/cryst10110998.

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The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because of the influence of electron correlation and crystal field. Therefore, in general, it is difficult to experimentally observe the whole picture of a frontier orbital. Here, we introduce a new method called “core differential Fourier synthesis” (CDFS) using synchrotron X-ray diffraction to observe the valence electron density in materials. By obse

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3

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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4

Wolfe, Saul, Zheng Shi, C. E. Brion, et al. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical KohnSham orbitals calculat

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5

Bonsaii, Mahyar, Khodayar Gholivand, Morteza Khosravi, and Khosrou Abdi. "Negative hyperconjugation effect on the reactivity of phosphoramide mustard derivatives as a DNA alkylating agent: theoretical and experimental insights." New Journal of Chemistry 41, no. 19 (2017): 11036–52. http://dx.doi.org/10.1039/c7nj01402c.

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In this work we suggest new factors affecting the reactivity of compounds similar to cyclophosphamide; as their reactivity mainly relies on the frontier molecular orbitals, the factors causing changes in the frontier molecular orbitals, alter the reactivity of these compounds too.

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6

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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7

Guimon, C., G. Pfister-Guillouzo, D. Ilavsky, M. Marchalin, and A. Martvon. "Structure électronique et réactivité des pyridyl-isothiocyanates. Étude quantique et photoélectronique." Canadian Journal of Chemistry 64, no. 8 (1986): 1467–73. http://dx.doi.org/10.1139/v86-242.

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On the basis of molecular orbital calculations made in association with ultraviolet photoélectron spectroscopy (ups), it is demonstrated that the regioselectivity of the cycloadditions of pyridyl-2-isothiocyanate with 1,3-dipoles is directed by frontier orbitals. The different cycloadditions (4 + 2, 2 + 3, 2 + 2) vary with the overlap of these orbitals and this shows the importance of secondary interactions, namely the localization of the orbitals on the atoms adjacent to the bonds that are formed during the addition.

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8

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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9

Tada, Tomofumi, and Kazunari Yoshizawa. "Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions." Physical Chemistry Chemical Physics 17, no. 48 (2015): 32099–110. http://dx.doi.org/10.1039/c5cp05423k.

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10

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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11

Mao, Yuezhi, Martin Head-Gordon, and Yihan Shao. "Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis." Chemical Science 9, no. 45 (2018): 8598–607. http://dx.doi.org/10.1039/c8sc02990c.

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12

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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13

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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14

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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15

Martínez, Jorge. "Local reactivity descriptors from degenerate frontier molecular orbitals." Chemical Physics Letters 478, no. 4-6 (2009): 310–22. http://dx.doi.org/10.1016/j.cplett.2009.07.086.

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16

Diers, James R., Christine Kirmaier, Masahiko Taniguchi, Jonathan S. Lindsey, David F. Bocian, and Dewey Holten. "A perspective on the redox properties of tetrapyrrole macrocycles." Physical Chemistry Chemical Physics 23, no. 35 (2021): 19130–40. http://dx.doi.org/10.1039/d1cp01943k.

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17

MANNA, TAPAS, and SUMANTA BHATTACHARYA. "AB INITIO AND DFT THEORETICAL INVESTIGATIONS ON NOVEL PORPHYRIN–FULLERENE SUPRAMOLECULAR DYADS FOR PHOTOVOLTAIC DEVICES." Journal of Theoretical and Computational Chemistry 07, no. 05 (2008): 1055–69. http://dx.doi.org/10.1142/s0219633608004325.

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The conformational stability and electronic structures of novel H 2-(1) and Zn-tetraphenylporphyrin–[60]fullerene (2) dyads, in which the [60]fullerene is directly linked to the tetrapyrrolic rings by ethynylenephenylene subunits, have been studied by ab initio and density functional theory calculations. From the investigation on frontier molecular orbitals, it was found that the lowest unoccupied molecular orbital state of these supramolecules is localized on the fullerene and that the highest occupied molecular orbital state is localized on the porphyrin moiety. Molecular electrostatic poten

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18

Ewen, Pascal R., Jan Sanning, Tobias Koch, Nikos L. Doltsinis, Cristian A. Strassert, and Daniel Wegner. "Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials." Beilstein Journal of Nanotechnology 5 (November 26, 2014): 2248–58. http://dx.doi.org/10.3762/bjnano.5.234.

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The improvement of molecular electronic devices such as organic light-emitting diodes requires fundamental knowledge about the structural and electronic properties of the employed molecules as well as their interactions with neighboring molecules or interfaces. We show that highly resolved scanning tunneling microscopy (STM) and spectroscopy (STS) are powerful tools to correlate the electronic properties of phosphorescent complexes (i.e., triplet emitters) with their molecular structure as well as the local environment around a single molecule. We used spectroscopic mapping to visualize severa

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19

Benny, Alfy, Remya Ramakrishnan, and Mahesh Hariharan. "Mutually exclusive hole and electron transfer coupling in cross stacked acenes." Chemical Science 12, no. 14 (2021): 5064–72. http://dx.doi.org/10.1039/d1sc00520k.

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20

Guo, Cunlan, Soumyajit Sarkar, Sivan Refaely-Abramson, et al. "Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer." Physical Chemistry Chemical Physics 20, no. 10 (2018): 6860–67. http://dx.doi.org/10.1039/c7cp08043c.

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21

Ammar, H. Y., H. M. Badran, Ahmad Umar, H. Fouad, and Othman Y. Alothman. "ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study." Coatings 9, no. 11 (2019): 769. http://dx.doi.org/10.3390/coatings9110769.

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We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results r

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22

Lu, Nan, and Yuxiang Bu. "Computational design of three Cu-induced triangular pyrimidines based DNA motifs with improved conductivity." Canadian Journal of Chemistry 95, no. 5 (2017): 571–79. http://dx.doi.org/10.1139/cjc-2016-0595.

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Novel DNA triangular pyrimidine derivatives are designed by metal decoration through replacement of H by Cu in the Watson–Crick hydrogen bond region. The DFT method is used to examine the coordination of triangle-arranged Cu with three pyrimidines in nonplanar three-bladed turbine geometries. The Cu···Cu cuprophilic bonds are ascribed to the partially occupied d orbitals without direct molecular orbital (MO) interactions. Four-center bonds depend on Cu–N/O bonds, which are contributed by p orbitals of N/O atoms along or perpendicular to the bond axis. The activity of frontier MOs is modulated,

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23

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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24

Cann, Jonathan, Benjamin Sidney Gelfand, and Gregory C. Welch. "Synthesis, self-assembly, and air-stable radical anions of unconventional 6,7-bis-nitrated N-annulated perylene diimides." Molecular Systems Design & Engineering 5, no. 7 (2020): 1181–85. http://dx.doi.org/10.1039/d0me00081g.

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25

Pulukkody, Randara, Samuel J. Kyran, Michael J. Drummond, Chung-Hung Hsieh, Donald J. Darensbourg, and Marcetta Y. Darensbourg. "Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes." Chem. Sci. 5, no. 10 (2014): 3795–802. http://dx.doi.org/10.1039/c4sc01523a.

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26

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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27

Revanappa, Santhosh Kumar, Isha Soni, Manjappa Siddalinganahalli, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, and Chandrashekar Bananakere Nanjegowda. "A Fukui Analysis of an Arginine-Modified Carbon Surface for the Electrochemical Sensing of Dopamine." Materials 15, no. 18 (2022): 6337. http://dx.doi.org/10.3390/ma15186337.

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Amino acid-modified carbon interfaces have huge applications in developing electrochemical sensing applications. Earlier reports suggested that the amine group of amino acids acted as an oxidation center at the amino acid-modified electrode interface. It was interesting to locate the oxidation centers of amino acids in the presence of guanidine. In the present work, we modeled the arginine-modified carbon interface and utilized frontier molecular orbitals and analytical Fukui functions based on the first principle study computations to analyze arginine-modified CPE (AMCPE) at a molecular level

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28

Yu, Yi, Taniyuki Furuyama, Juan Tang та ін. "Stable iso-bacteriochlorin mimics from porpholactone: effect of a β-oxazolone moiety on the frontier π-molecular orbitals". Inorganic Chemistry Frontiers 2, № 7 (2015): 671–77. http://dx.doi.org/10.1039/c5qi00054h.

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A β-oxazolone moiety on porpholactone plays an important role in stabilizing such hydroporphyrin structures through tuning energy gaps between the frontier π-molecular orbitals, which is verified by MCD studies combined with TD-DFT calculations.

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29

Alonso-Navarro, Matías J., Alexandra Harbuzaru, Paula de Echegaray, et al. "Effective interplay of donor and acceptor groups for tuning optoelectronic properties in oligothiophene–naphthalimide assemblies." Journal of Materials Chemistry C 8, no. 43 (2020): 15277–89. http://dx.doi.org/10.1039/d0tc03026k.

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In this work, a series of naphthalimide fused thienopyrazine derivatives was designed in order to efficiently modulate both the energy and topology of the frontier molecular orbitals involved in the charge transport mechanism.

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30

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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31

Xue, Rui Ting, Shou Gang Chen, Guan Hui Gao, and Yan Sheng Yin. "Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II)." Advanced Materials Research 79-82 (August 2009): 2207–10. http://dx.doi.org/10.4028/www.scientific.net/amr.79-82.2207.

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The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ level, and the frontier molecular orbitals, natural bond orbitals, nonlinear optical properties and Mülliken charge population of the optimized complex were exploited and analyzed. The calculated results show that the complex has stable structure and it keeps some potential applications in optic materials field.

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32

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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33

Ni, Xiaojuan, Hong Li, Feng Liu, and Jean-Luc Brédas. "Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics." Materials Horizons 9, no. 1 (2022): 88–98. http://dx.doi.org/10.1039/d1mh00935d.

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An effective framework for the band engineering in 2D covalent organic frameworks is revealed by describing the fundamental relationships among the electronic structures, the lattice symmetries, and the frontier molecular orbitals of building units.

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34

Baydere Demir, Cemile. "DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound." Düzce Üniversitesi Bilim ve Teknoloji Dergisi 13, no. 3 (2025): 1072–88. https://doi.org/10.29130/dubited.1552103.

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In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orb

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35

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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36

Lim, Jaebum, Thomas A. Albright, Benjamin R. Martin, and Ognjen Š. Miljanić. "Benzobisoxazole Cruciforms: Heterocyclic Fluorophores with Spatially Separated Frontier Molecular Orbitals." Journal of Organic Chemistry 76, no. 24 (2011): 10207–19. http://dx.doi.org/10.1021/jo202107w.

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37

MATTJE, Vanessa Mendes, André Rodrigues PINHEIRO, and Douglas Henrique PEREIRA. "THEORETICAL STUDY OF STRUCTURAL GEOMETRY AND ELECTRONIC PROPERTIES OF MAGNESIUM DIBORETH (MgB2)." Periódico Tchê Química 16, no. 31 (2019): 301–7. http://dx.doi.org/10.52571/ptq.v16.n31.2019.307_periodico31_pgs_301_307.pdf.

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The present work made a molecular theoretical study of the structural and electronic properties of the geometric isomers of magnesium diboride (MgB2). The systems have specific characteristics and are very promising for technological applications, such as magnetic resonance imaging devices, motors, and generators. The same is still used in the industries of electronic devices, floating trains (MAGLEV), electricity and Biomagnetism. The results show that the geometric isomer with the lowest energy value is the cyclic species, which is the most stable. The formation enthalpies found were 205.38

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38

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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39

Rothe, Karl, Alexander Mehler, Nicolas Néel, and Jörg Kröger. "Scanning tunneling microscopy and spectroscopy of rubrene on clean and graphene-covered metal surfaces." Beilstein Journal of Nanotechnology 11 (August 3, 2020): 1157–67. http://dx.doi.org/10.3762/bjnano.11.100.

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Rubrene (C42H28) was adsorbed with submonolayer coverage on Pt(111), Au(111), and graphene-covered Pt(111). Adsorption phases and vibronic properties of C42H28 consistently reflect the progressive reduction of the molecule–substrate hybridization. Separate C42H28 clusters are observed on Pt(111) as well as broad molecular resonances. On Au(111) and graphene-covered Pt(111) compact molecular islands with similar unit cells of the superstructure characterize the adsorption phase. The highest occupied molecular orbital of C42H28 on Au(111) exhibits weak vibronic progression while unoccupied molec

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Neville, J. J., Y. Zheng, B. P. Hollebone, et al. "EMS studies of larger molecules of chemical and biochemical interest." Canadian Journal of Physics 74, no. 11-12 (1996): 773–81. http://dx.doi.org/10.1139/p96-111.

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The challenges involved in extending electron momentum spectroscopy (EMS) studies beyond small polyatomic molecules to more complicated systems are discussed. EMS results for the highest occupied (frontier) molecular orbitals of glycine (NH2CH2COOH) and dimethoxymethane ((CH3O)2CH2) demonstrate possible approaches to overcoming such challenges as closely spaced valence orbitals, low volatility, and the conformational mobility of the target compound. The increased sensitivity available from recently developed multichannel electron momentum spectrometers is a key factor in overcoming these chall

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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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Holikulov, U., and A. Jumabaev. "EXPLORING HYDROGEN BOND NETWORKS IN FORMAMIDE-UREA COMPLEXES." 2022-yil 3-son (133/1) ANIQ FANLAR SERIYASI 1, no. 1 (2025): 63–72. https://doi.org/10.59251/2181-1296.2025.v1.149.2.3295.

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The structural, electronic, and bonding properties of hydrogen-bonded complexes between formamide and urea in different stoichiometric ratios (1:1, 1:2, and 2:1) have been investigated using Density Functional Theory (DFT) method. The study focused on the structural, and electronic, properties of the molecular complexes using molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), quantum theory of atoms in molecules (QTAIM), and Non-covalent interaction-Reduced density gradient (NCI-RDG) analyses. The results revealed hydrogen bonding and charge transfer interactions betwe

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Li, Yu-Qiong, Qian He, Jian-Hua Chen, and Cui-Hua Zhao. "Electronic and chemical structures of pyrite and arsenopyrite." Mineralogical Magazine 79, no. 7 (2015): 1779–89. http://dx.doi.org/10.1180/minmag.2015.079.7.05.

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AbstractThe first-principles plane-wave pseudopotential method is used to study the electronic and chemical structures of pyrite (FeS2) and arsenopyrite (FeAsS). The results indicate that an antibonding interaction occurs between Fe and As atoms in arsenopyrite. This interaction results in the Fe atom being repelled towards the S atom to stabilize antibonding orbitals, causing a larger S–Fe–S angle in arsenopyrite than in pyrite and a distortion in the arsenopyrite structure. In arsenopyrite, Fe–Fe distances are alternately long and short. The low spin density of the Fe d electrons supports th

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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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Li, Yan Wei, Jin Huan Yao, Sheng Kui Zhong, Ji Qiong Jiang, and Xiao Xi Huang. "First-Principles Study of the Electron Transport Behavior of Short Graphene Nanoribbon." Advanced Materials Research 287-290 (July 2011): 313–16. http://dx.doi.org/10.4028/www.scientific.net/amr.287-290.313.

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The electron transport behavior of a short graphene nanoribbon sandwiched between two gold(111) electrodes is investigated using density functional theory calculations and nonequilibrium Green’s function technique. The calculated current-voltage characteristic of the graphene nanoribbon junction shows an obvious negative differential resistance (NDR) phenomenon. The mechanism of this NDR behavior of graphene nanoribbon is discussed in terms of the evolution of the molecular energy levels, the spatial distribution of frontier molecular orbitals, and the electron transmission spectra under vario

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YEUNG, M. Y., C. F. LO, and S. K. SO. "AN AB INITIO STUDY OF CARBAZOLE MODEL COMPOUNDS." Journal of Theoretical and Computational Chemistry 04, no. 01 (2005): 103–15. http://dx.doi.org/10.1142/s0219633605001453.

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In this paper, an ab initio molecular orbital study of carbazole model compounds has been performed. Carbazoles (KPA) are very useful organic electronic materials for they are both semi-conducting (p-type) and light-emitting (in the blue and UV range). By means of self-consistent Hartree–Fock method and density functional theory, the absorption and light-emitting properties of carbazole model compounds are investigated theoretically. The optimized structures, frontier orbitals, absorption and emission energy spectra are examined in order to give a better understanding of how polar side-groups

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Wang, Songsong, Changliang Han, Liuqi Ye, et al. "Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges." Molecules 26, no. 4 (2021): 1157. http://dx.doi.org/10.3390/molecules26041157.

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The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge

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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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Huang, Xiao Ling, J. J. Dannenberg, Miquel Duran, and Juan Bertran. "Polarized .pi.-frontier molecular orbitals. A method for predicting diastereofacial selectivities." Journal of the American Chemical Society 115, no. 10 (1993): 4024–30. http://dx.doi.org/10.1021/ja00063a023.

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