Molecular structure, frontier molecular orbitals, NBO, MESP and thermodynamic properties of 5,12-dibromo perylene with DFT calculation methods

Dft Calculation ◽

Molecular Orbitals ◽

Calculation Methods

Advances in Intelligent Systems and Computing - Proceedings of the International e-Conference on Intelligent Systems and Signal Processing ◽

Optimized Molecular Structure, Vibrational Spectra, and Frontier Molecular Orbitals of 1,4-Benzene Diamine with Palladium Electrodes as a Molecular Switch—A Computational Analysis

10.1007/978-981-16-2123-9_35 ◽

2021 ◽

pp. 457-472

Author(s):

T. Rafsa Koyadeen ◽

A. R. Abdul Rajak ◽

Vilas H. Gaidhane

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Computational Analysis ◽

Molecular Switch ◽

Molecular Orbitals ◽

Molecular structure, vibrational spectral assignments, HOMO–LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.054 ◽

2015 ◽

Vol 137 ◽

pp. 490-502 ◽

Cited By ~ 10

Author(s):

M. Arivazhagan ◽

J. Senthil kumar

Keyword(s):

Molecular Structure ◽

Dft Calculation ◽

Homo Lumo

Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.05.006 ◽

2011 ◽

Vol 79 (5) ◽

pp. 1499-1504 ◽

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Author(s):

M.M. El-Nahass ◽

M.A. Kamel ◽

A.F. El-Deeb ◽

A.A. Atta ◽

S.Y. Huthaily

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Molecular Orbitals ◽

Functional Theory

Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.043 ◽

2014 ◽

Vol 133 ◽

pp. 626-638 ◽

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Author(s):

Vikas K. Shukla ◽

Ebtehal S. Al-Abdullah ◽

Ali A. El-Emam ◽

Alok K. Sachan ◽

Shilendra K. Pathak ◽

...

Keyword(s):

Quantum Chemical ◽

Molecular Geometry ◽

Molecular Orbitals ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Uv Visible ◽

Ft Raman

Frontier molecular orbitals of heptalentropones, heptalendiones and their hydroxy and methoxy derivatives. An INDO/S study

Journal de Chimie Physique ◽

10.1051/jcp/1987840773 ◽

1987 ◽

Vol 84 ◽

pp. 773-777

Author(s):

Giuseppe Buemi ◽

Felice Zuccarello

Keyword(s):

Molecular Orbitals ◽

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

Russian Journal of Bioorganic Chemistry ◽

10.1134/s1068162020060175 ◽

2020 ◽

Vol 46 (6) ◽

pp. 1278-1284

Author(s):

R. A. Litvinov ◽

R. A. Drokin ◽

D. D. Shamshina ◽

M. Yu. Kalenova ◽

L. E. Usmianova ◽

...

Keyword(s):

Molecular Orbitals ◽

Study on the Structure-Activity Relationship between the Molecular Structure of Sulfate Gemini Surfactant and Surface Activity, Thermodynamic Properties and Foam Properties

Chemical Engineering Science ◽

10.1016/j.ces.2021.116857 ◽

2021 ◽

pp. 116857

Author(s):

Junjun Feng ◽

Zhihu Yan ◽

Jiamei Song ◽

Jincheng He ◽

Guang Zhao ◽

...

Keyword(s):

Molecular Structure ◽

Surface Activity ◽

Gemini Surfactant ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Foam Properties

Effects of Nucleobase Metalation on Frontier Molecular Orbitals: Potential Implications for π-Stacking Interactions with Tryptophan

Inorganic Chemistry ◽

10.1021/ic801004a ◽

2008 ◽

Vol 47 (22) ◽

pp. 10425-10431 ◽

Cited By ~ 28

Author(s):

Atilio I. Anzellotti ◽

Craig A. Bayse ◽

Nicholas P. Farrell

Keyword(s):

Molecular Orbitals ◽

Stacking Interactions ◽

Π Stacking

Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid

International Journal of Quantum Chemistry ◽

10.1002/qua.24177 ◽

2012 ◽

Vol 113 (6) ◽

pp. 852-858 ◽

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Author(s):

Lourdes del Olmo ◽

Rafael López ◽

José M. García de la Vega

Keyword(s):

Molecular Structure ◽

Ionic Liquid ◽

Thermodynamic Properties

Polarized .pi.-frontier molecular orbitals. A method for predicting diastereofacial selectivities

Journal of the American Chemical Society ◽

10.1021/ja00063a023 ◽

1993 ◽

Vol 115 (10) ◽

pp. 4024-4030 ◽

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Author(s):

Xiao Ling Huang ◽

J. J. Dannenberg ◽

Miquel Duran ◽

Juan Bertran

Keyword(s):

Molecular Orbitals ◽