Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA): Experimental and theoretical approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.05.109 ◽

2018 ◽

Vol 1171 ◽

pp. 362-374 ◽

Cited By ~ 25

Author(s):

Sudhir M. Hiremath ◽

A. Suvitha ◽

Ninganagouda R. Patil ◽

Chidanandayya S. Hiremath ◽

Seema S. Khemalapure ◽

...

Keyword(s):

Molecular Structure ◽

Acetic Acid ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Approach ◽

Homo Lumo

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Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Cited By ~ 32

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

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Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Homo Lumo

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Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

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Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Cited By ~ 19

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

Homo Lumo

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On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.11.033 ◽

2018 ◽

Vol 1155 ◽

pp. 484-495 ◽

Cited By ~ 21

Author(s):

Rachida Rahmani ◽

Nourdine Boukabcha ◽

Abdelkader Chouaih ◽

Fodil Hamzaoui ◽

Souraya Goumri-Said

Keyword(s):

Molecular Structure ◽

Quantum Chemistry ◽

Electrostatic Potential ◽

Vibrational Spectra ◽

Molecular Electrostatic Potential ◽

First Order ◽

Quantum Chemistry Calculations ◽

Homo Lumo

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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

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Molecular structure, spectroscopic, dielectric and thermal study, nonlinear optical properties, natural bond orbital, HOMO-LUMO and molecular docking analysis of (C6Cl2O4) (C10H14N2F)2·2H2O

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2018.06.062 ◽

2018 ◽

Vol 204 ◽

pp. 328-339 ◽

Cited By ~ 10

Author(s):

Saadouni Hosna ◽

Daron E. Janzen ◽

Y. Sheena Mary ◽

K.S. Resmi ◽

Renjith Thomas ◽

...

Keyword(s):

Molecular Structure ◽

Optical Properties ◽

Molecular Docking ◽

Nonlinear Optical ◽

Natural Bond Orbital ◽

Thermal Study ◽

Nonlinear Optical Properties ◽

Docking Analysis ◽

Homo Lumo ◽

Molecular Docking Analysis

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Molecular Structure, Vibrational Spectra, HOMO, LUMO and NMR Studies of Methylphenylcyclopropenone Based on Density Functional Theories

Springer Proceedings in Physics - Recent Trends in Materials Science and Applications ◽

10.1007/978-3-319-44890-9_55 ◽

2017 ◽

pp. 655-683 ◽

Cited By ~ 1

Author(s):

P. Senthil Raj ◽

S. Periandy ◽

S. Xavier ◽

Mohamad I. Attia

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nmr Studies ◽

Homo Lumo

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Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.06.037 ◽

2010 ◽

Vol 77 (3) ◽

pp. 696-702 ◽

Cited By ~ 5

Author(s):

A. Pekparlak ◽

D. Avcı ◽

H. Cömert ◽

Y. Atalay

Keyword(s):

Molecular Structure ◽

Acetic Acid ◽

Vibrational Spectra ◽

Theoretical Studies

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