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, 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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Quantum chemical insight into molecular structure, spectroscopic (FT‒IR, FT‒Raman, UV-vis, NMR), and molecular docking of 3,5-di-tert-butyl-2-hydroxybenzaldehyde

Chemical Data Collections ◽

10.1016/j.cdc.2020.100530 ◽

2020 ◽

Vol 29 ◽

pp. 100530

Author(s):

S. J. Jenepha Mary ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Tert Butyl ◽

Ft Ir ◽

Insight Into ◽

Ft Raman

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Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.02.035 ◽

2013 ◽

Vol 109 ◽

pp. 298-307 ◽

Cited By ~ 26

Author(s):

Leena Sinha ◽

Mehmet Karabacak ◽

V. Narayan ◽

Mehmet Cinar ◽

Onkar Prasad

Keyword(s):

Molecular Structure ◽

Electronic Properties ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Nbo Analysis ◽

Ft Ir ◽

Ft Raman

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Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV–Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.035 ◽

2017 ◽

Vol 1131 ◽

pp. 51-72 ◽

Cited By ~ 10

Author(s):

S. Murugavel ◽

S. Sundramoorthy ◽

D. Lakshmanan ◽

R. Subashini ◽

P. Pavan Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Antimicrobial Agent ◽

Quantum Chemical ◽

Dna Gyrase ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Antimicrobial Studies ◽

Ft Ir ◽

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, 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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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 analysis and spectroscopic characterization of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.048 ◽

2013 ◽

Vol 106 ◽

pp. 310-320 ◽

Cited By ~ 10

Author(s):

E. Isac Paulraj ◽

S. Muthu

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 benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.069 ◽

2012 ◽

Vol 86 ◽

pp. 159-173 ◽

Cited By ~ 53

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 Initio Hf ◽

Ft Raman

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