Molecular structure, optoelectronic properties, spectroscopic (FT-IR, FT-Raman and UV–Vis), H-BDE, NBO and drug likeness investigations on 7, 8-benzocoumarin-4-acetic acid (7BAA)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.06.032 ◽

2019 ◽

Vol 1195 ◽

pp. 815-826 ◽

Cited By ~ 6

Author(s):

Seema S. Khemalapure ◽

Vinay S. Katti ◽

Chidanandayya S. Hiremath ◽

Mahantesha Basanagouda ◽

Sudhir M. Hiremath ◽

...

Keyword(s):

Molecular Structure ◽

Acetic Acid ◽

Optoelectronic Properties ◽

Ft Ir ◽

Ft Raman

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Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

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Erratum to “FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study” [Journal of Molecular Structure 892 (2008) 125–131]

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.01.015 ◽

2009 ◽

Vol 921 (1-3) ◽

pp. 352

Author(s):

Mehmet Karabacak ◽

Ali Çoruh ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Theoretical Study ◽

Structure Investigation ◽

Ft Ir ◽

Molecular Structure Investigation ◽

Ft Raman

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Molecular structure analysis and spectroscopic characterization of carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.07.055 ◽

2013 ◽

Vol 1052 ◽

pp. 38-49 ◽

Cited By ~ 2

Author(s):

T. Gnanasambandan ◽

S. Gunasekaran ◽

S. Seshadri

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman),UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 2,6-dichloropyrazine by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.012712.031412a ◽

2013 ◽

Vol 4 (1) ◽

pp. 1-17 ◽

Cited By ~ 1

Author(s):

K. Chaitanya

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Ft Raman

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Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Cited By ~ 8

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129512 ◽

2021 ◽

Vol 1227 ◽

pp. 129512

Author(s):

Mohammad Sayed Alam ◽

Dong-Ung Lee

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Chemical Analyses ◽

Fluorescent Properties ◽

Azomethine Derivative ◽

Ft Ir ◽

Ft Raman

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Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.118825 ◽

2021 ◽

Vol 244 ◽

pp. 118825

Author(s):

S.J. Jenepha Mary ◽

Mohd Usman Mohd Siddique ◽

Sayantan Pradhan ◽

Venkatesan Jayaprakash ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Ft Ir ◽

Insight Into ◽

Ft Raman ◽

Hydrogen Bonded

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Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.052 ◽

2015 ◽

Vol 150 ◽

pp. 476-487 ◽

Cited By ~ 3

Author(s):

R. Kavipriya ◽

Helen P. Kavitha ◽

B. Karthikeyan ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

Ft Ir ◽

Ft Raman

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Molecular structure (monomeric and dimeric) and hydrogen bonds in 5-benzyl 2-thiohydantoin studied by FT-IR and FT-Raman spectroscopy and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.101 ◽

2014 ◽

Vol 132 ◽

pp. 15-26 ◽

Cited By ~ 12

Author(s):

Vipin Deval ◽

Amit Kumar ◽

Vineet Gupta ◽

Anamika Sharma ◽

Archana Gupta ◽

...

Keyword(s):

Molecular Structure ◽

Raman Spectroscopy ◽

Hydrogen Bonds ◽

Dft Calculations ◽

Ft Raman Spectroscopy ◽

Ft Ir ◽

Ft Raman

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Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.105 ◽

2014 ◽

Vol 124 ◽

pp. 165-177 ◽

Cited By ~ 14

Author(s):

N. Karthikeyan ◽

J. Joseph Prince ◽

S. Ramalingam ◽

S. Periandy

Keyword(s):

Acetic Acid ◽

Ft Ir ◽

Ft Raman

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