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 ◽

Author(s):

R. Kavipriya ◽

Helen P. Kavitha ◽

B. Karthikeyan ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

Ft Ir ◽

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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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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 ◽

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 ◽

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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, 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 ◽

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 ◽

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3,5-dimethylbenzophenone by ab inito HF and density functional method

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.042611.051411a ◽

2011 ◽

Vol 3 (1) ◽

pp. 1-22 ◽

Author(s):

K. Chaitanya ◽

C. Santhamma ◽

K. V. Prasad ◽

V. Veeraiah

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.052 ◽

2013 ◽

Vol 104 ◽

pp. 114-129 ◽

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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Molecular structure, NLO, MEP, NBO analysis and spectroscopic characterization of 2,5-dimethylanilinium dihydrogen phosphate with experimental (FT-IR and FT-Raman) techniques and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.021 ◽

2014 ◽

Vol 133 ◽

pp. 856-866 ◽

Author(s):

Sameh Guidara ◽

Habib Feki ◽

Younes Abid

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Spectroscopic Characterization ◽

Nbo Analysis ◽

Dihydrogen Phosphate ◽

Ft Ir ◽

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FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.177 ◽

2014 ◽

Vol 132 ◽

pp. 295-304 ◽

Author(s):

S.H. Rosline Sebastian ◽

Mohamed I. Attia ◽

Maha S. Almutairi ◽

Ali A. El-Emam ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman ◽

Bioactive Agent

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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 ◽

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 ◽

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.027 ◽

2011 ◽

Vol 78 (2) ◽

pp. 582-589 ◽

Author(s):

Akhil R. Krishnan ◽

H. Saleem ◽

S. Subashchandrabose ◽

N. Sundaraganesan ◽

S. Sebastain

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

Ft Ir ◽

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