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Journal articles on the topic 'Frontier molecular orbital analysis'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

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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2

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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3

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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4

Tsuneda, Takao, Raman Kumar Singh, and Pratim Kumar Chattaraj. "Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams." Physical Chemistry Chemical Physics 20, no. 20 (2018): 14211–22. http://dx.doi.org/10.1039/c8cp00461g.

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Reactive orbital energy diagrams resting on the reactive orbital energy theory correct conventional frontier orbital diagrams and make it possible to perform comprehensive orbital-based analyses of reactions.

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5

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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6

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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7

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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8

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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9

Xie, Hujun, Chengcheng Liu, Ying Yuan, et al. "Oxidation of phenyl and hydride ligands of bis(pentamethylcyclopentadienyl)hafnium derivatives by nitrous oxide via selective oxygen atom transfer reactions: insights from quantum chemistry calculations." Dalton Transactions 45, no. 3 (2016): 1152–59. http://dx.doi.org/10.1039/c5dt03264d.

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10

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

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

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11

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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12

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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13

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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14

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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15

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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16

Kumar, Varshini J., Jian-Zhong Wu, Martyna Judd, et al. "The syntheses, structures and spectroelectrochemical properties of 6-oxo-verdazyl derivatives bearing surface anchoring groups." Journal of Materials Chemistry C 10, no. 5 (2022): 1896–915. http://dx.doi.org/10.1039/d1tc05495c.

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The electronic properties of 6-oxo-verdazyl radicals are tuned by substituents at the 1- and 5-positions, with frontier orbital analysis indicating that each system should display constructive quantum interference in a molecular junction.

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17

Elzupir, A. O., M. K. M. Ali, R. K. Hussein, M. A. Ibrahem, Muhanna K. Al-Muhanna, and K. H. Ibnaouf. "Molecular structure, frontier molecular orbital and spectral analysis of dimethylamino chalcones efficient lasing dyes." Journal of Molecular Structure 1178 (February 2019): 285–89. http://dx.doi.org/10.1016/j.molstruc.2018.10.035.

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18

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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19

Diaz, C., R. Contreras, G. González, and A. Aizman. "REACTIVITY OF SULFUR(II) COMPOUNDS. CHEMICAL PROPERTIES AND FRONTIER MOLECULAR ORBITAL ANALYSIS." Phosphorus, Sulfur, and Silicon and the Related Elements 55, no. 1 (1991): 219–28. http://dx.doi.org/10.1080/10426509108045944.

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20

Jeyavijayan, S., M. Ramuthai, and Palani Murugan. "Quantum Chemical Investigation of 1-Aminohomopiperidine in Treatment of Breast Cancer Based on Molecular Docking Strategy." Asian Journal of Chemistry 34, no. 4 (2022): 879–88. http://dx.doi.org/10.14233/ajchem.2022.23575.

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The density functional theory DFT-B3LYP strategy is promising technique for investigating the molecular structure, wavenumber assignments and several structural properties. The compounds with piperidine ring were valuable substrates in the development of drugs. Therefore, this work was carried out for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequency analyses, molecular stability interactions and charge exchanges of the molecule have been detailed by natural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption have been studie

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21

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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22

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

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

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23

MEDJAHED, Sihem, Salah BELAIDI, Noureddine TCHOUAR, Houmam BELAIDI, Fatima SOUALMIA, and Samir CHTITA. "Quantitative structure-activity relantionship for thiazolidine-2,4-dione derivatives as inhibitory activities of 15-PGDH using MLR and ANN." Revue Roumaine de Chimie 68, no. 9 (2023): 419–27. http://dx.doi.org/10.33224/rrch.2023.68.9.02.

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Quantitative structure activity relationship studies were applied on a series of 22 molecules of thiazolidine-2,4-dione, The compounds used are potent inhibitors of the 15-hydroxyprostaglandin dehydrogenase (15-PGDH). The present study was performed using multiple regression analysis (MLR) and artificial neural network (ANN)to predict a QSAR model using molecular descriptors. Our results suggest QSAR model based of the following descriptors: polarizability (Pol), molar volume (MV), hydration energy (HE), Surface area grid (SAG), molar weight (MW), Energy of frontier orbital’s EHOMO (The Highes

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24

Bushelev, S. N., and N. F. Stepanov. "Molecular Orbital Analysis and Quantitative Structure-Activity Relationships for the Anthracycline Antibiotics." Zeitschrift für Naturforschung C 44, no. 3-4 (1989): 212–16. http://dx.doi.org/10.1515/znc-1989-3-407.

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Abstract Semiempirical CNDO/2 calculations of the electronic and molecular structures have been carried out for six antitumor anthracycline antibiotics. The strong correlation between their biological activity and such molecular properties as chromophore dipole moment, energy of frontier orbitals, and steric volum es was found and the proper QSAR equations were constructed. The molecular mechanics model showed the weak dependence the DNA-intercalation energy on differences in chromophore constituents (C4 and C9 positions). The expression for the intercalation energy has also been obtained on

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25

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

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

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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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27

Diyali, Nirmal, Bishwas Adhikari, and Kapil Adhikari. "Study of electronic structure of organic solar cell molecules." Himalayan Physics 11 (July 23, 2024): 55–67. http://dx.doi.org/10.3126/hp.v11i1.68052.

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This study employs the 6-311G(2d,2p) basis set and the B3LYP functional within the density functional theory (DFT) framework,using Gaussian09 suite, to examine the electronic proper- ties of experimental molecules, including Benzo[1,2-b:5,5 b’]dithiophene, 2-2’bithiophene, and 3,4 ethylenedioxythiophene, crucial components of organic solar cells. The geometrical structures of these molecules are depicted, highlighting their individual components. Frontier Molecular Orbitals (FMOs) analysis reveals the significance of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular

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28

Lee, Gil Jun, and Ji Hoon Han. "A Quantum Chemical Study for the Basic Molecule Constituting a Subclass of Flavonoid." Taegu Science University Defense Security Institute 8, no. 5 (2024): 51–61. http://dx.doi.org/10.37181/jscs.2024.8.5.051.

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A quantum study was carried out the structure and the characteristics of the basic molecules that constituting the subgroup of flavonoid i.e. flavan, flavanone, flavonol, anthocyanidine, flavone, isoflavone, and flavonol. We have reported and discussed the stable structure of isomers and physical quantities associated with the frontier energy, which are HOMO-LUMO energy difference, electronegativity, chemical potential, molecular hardness, softness, electrostatic potential, electrophilicity, electrodonating power and electro-accepting power. And we also have presented and discussed the physica

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29

Loncke, Paul G., Timothy A. Gadosy, and Gilles H. Peslherbe. "A theoretical study of the mechanism of 1,2-migrations in methoxysiloxycarbene." Canadian Journal of Chemistry 80, no. 3 (2002): 302–14. http://dx.doi.org/10.1139/v02-013.

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Intramolecular rearrangements of methoxysiloxycarbene (CH3OCOSiH3) have been investigated by means of ab initio molecular orbital theory and hybrid density functional theory calculations. Particular attention was paid to 1,2-silyl migration from oxygen to the carbene carbon, and to the analogous 1,2-methyl migration for comparison. A combination of frontier molecular orbital (FMO) theory, natural bond orbital (NBO) analysis, and the theory of atoms in molecules (AIM) were used to shed light on the mechanistic details of these rearrangements. The present analyses clearly indicate that 1,2-silyl

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30

Serdaroğlu, Goncagül, and Nesimi Uludağ. "The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties." Journal of Chemical Research 43, no. 11-12 (2019): 531–41. http://dx.doi.org/10.1177/1747519819875859.

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(+)-Demethoxyaspidospermine was synthesized via the acylation of aspidospermidine with acetic anhydride, and the structure was determined by elemental analysis and Fourier-transform infrared and nuclear magnetic resonance spectroscopic tools and was supported by the simulated spectroscopic studies. Next, the stable geometries obtained by the conformational analysis performed at the B3LYP/6-31G(d, p) level were used for further investigations carried out in B3LYP and M06-2X functionals, and Hartree–Fock (HF) method, employed by the 6-311++G(d, p) basis set. Also, the natural bond orbital analys

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

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

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Yankova, Rumyana, Milen Dimov, Krasimira Dobreva, and Albena Stoyanova. "Electronic structure, reactivity, and Hirshfeld surface analysis of carvone." Journal of Chemical Research 43, no. 9-10 (2019): 319–29. http://dx.doi.org/10.1177/1747519819863957.

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The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as pos

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33

Begam, K. Ayisha, N. Kanagathara, R. Bhavani, et al. "Quantum Chemical Computational Studies of Nitrogen Rich Energetic Organic Crystalline Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Trifluroacetate." Asian Journal of Chemistry 32, no. 10 (2020): 2660–70. http://dx.doi.org/10.14233/ajchem.2020.22885.

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An organic crystalline salt 2,4-diamino-6-methyl-1,3,5-triazinium trifluroacetate (DMTFA) has been imposed for experimental and theoretical investigation. Gaussian 09 program has been used to compute the quantum chemical theoretical calculations. DFT/B3LYP-6-311++G(d,p) approach is adapted to optimize the structure. Structural and vibrational studies have been carried out by this approach followed by the correlation of experimental and theoretical results. Natural bonding orbital analysis, molecular electrostatic potential and frontier molecular orbital investigations substantiates the charge

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34

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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35

Elerman, Y., H. Kara, and A. Elmali. "Relation between Magnetic, Spectroscopic and Structural Properties of Binuclear Copper(II) Complexes of Pentadentate Schiff-base Ligand, Semi-empirical and ab-initio Calculations." Zeitschrift für Naturforschung A 58, no. 5-6 (2003): 363–72. http://dx.doi.org/10.1515/zna-2003-5-620.

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The synthesis and characterization of [Cu2(L1)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino) propan-2-ol) 1 and of [Cu2(L2)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino) propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L1)(3,5 prz)] complex was determined by x-ray diffraction. The magnetochemical characteristics of these compounds were determined by temperaturedependent magnetic susceptibility measurements, revealing their antiferromagnetic coupling. The superexchange coupling const

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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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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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Dhifet, Mondher, Bouzid Gassoumi, Maxim A. Lutoshkin, et al. "Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex." Molecules 29, no. 16 (2024): 3722. http://dx.doi.org/10.3390/molecules29163722.

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An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][FeIII(TpivPP)(CO3)]·C6H5Cl·3H2O (I) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. The iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO32− group. Complex I, characterized as a ferric high-spin complex (S = 5/2), presented higher Fe-Np (2.105(6) Å) and Fe-PC (0.654(2) Å) distances. Both X-ray mole

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More, S., O. Patil, S. Chillargikar, D. Lalasangi, and S. M. Hanagodimath. "DFT-Based Quantum Chemical Analysis of Coumarin Derivatives." Nucleus 62, no. 1 (2025): 37–46. https://doi.org/10.71330/thenucleus.2025.1445.

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The goal of the current work is to use density functional theory (DFT) at the B3LYP level of theory, using a basis set of 6-311++G (d, p), to comprehend the physical and chemical characteristics of 6-Methoxy-4-(4-nitro-phenoxy methyl)-chromen-2-one (6MNPM) and 1-(4-nitro-phenoxy methyl)-benzo[f]-chromen-3-one (4NPMB) of coumarin derivatives. Bond lengths and bond angles, two geometrical parameters, are calculated for coumarin derivatives. We have estimated the frontier molecular orbitals (FMO). Furthermore, to shed light on the stability and chemical reactivity of coumarin derivatives, the glo

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Reddy, Tummuri Sudheer, Karreddula Raja, Kishore Reddy Mandapati, Srinivasa Reddy Goli, and Manubolu Surya Surendra Babu. "Efficient Approach for the Synthesis of Aryl Vinyl Ketones and Its Synthetic Application to Mimosifoliol with DFT and Autodocking Studies." Molecules 28, no. 17 (2023): 6214. http://dx.doi.org/10.3390/molecules28176214.

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An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthesis of natural products such as mimosifoliol and quinolines. Frontier molecular orbital (FMO) studies on mimosifoliol were carried out to understand its chemical reactivity. Electron localization function (ELF) and localized orbital locator (LOL) analysis gave information about localized and delocalized electrons. Reduced density gradient (RDG) ana

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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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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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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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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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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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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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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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48

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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Ju, Zixin, Jie Sun, and Yanping Liu. "Molecular Structures and Spectral Properties of Natural Indigo and Indirubin: Experimental and DFT Studies." Molecules 24, no. 21 (2019): 3831. http://dx.doi.org/10.3390/molecules24213831.

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This paper presents a comparative study on natural indigo and indirubin in terms of molecular structures and spectral properties by using both computational and experimental methods. The spectral properties were analyzed with Fourier transform infrared (FTIR), Raman, UV-Visible, and fluorescence techniques. The density functional theory (DFT) method with B3LYP using 6-311G(d,p) basis set was utilized to obtain their optimized geometric structures and calculate the molecular electrostatic potential, frontier molecular orbitals, FTIR, and Raman spectra. The single-excitation configuration intera

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Qi, Yanjiao, Yaming Zhao, Xiaoe Wang, Huining Lu, and Nengzhi Jin. "Comparative analysis of interactions between the hydropyridine dicarboxylate derivatives and different proteins by molecular docking and charge density analysis." Journal of Theoretical and Computational Chemistry 15, no. 06 (2016): 1650050. http://dx.doi.org/10.1142/s0219633616500504.

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Molecular docking and charge density analysis were carried out to understand the geometry, charge density distribution and electrostatic properties of one of newly synthesized 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates (PDE), which is regarded as the best [Formula: see text]-Glucosidase inhibitor among the hydropyridine dicarboxylate derivatives. The different bonding models of the PDE molecule in the active sites of proteins Human serum albumin (HSA) and Saccharomyces cerevisiae [Formula: see text]-glucosidase (SAG) are firstly compared, which is important to understand

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