Molecular Structure, Vibrational Analysis, Hyperpolarizability and NBO Analysis of 3-Methyl-Picolinic Acid Using SQM Calculations

G. Ramesh; J. Prashanth; J. Laxman Naik; B. Venkatram Reddy

doi:10.1134/s0022476618050037

Molecular Structure, Vibrational Analysis, Hyperpolarizability and NBO Analysis of 3-Methyl-Picolinic Acid Using SQM Calculations

Journal of Structural Chemistry ◽

10.1134/s0022476618050037 ◽

2018 ◽

Vol 59 (5) ◽

pp. 1022-1031

Author(s):

G. Ramesh ◽

J. Prashanth ◽

J. Laxman Naik ◽

B. Venkatram Reddy

Keyword(s):

Molecular Structure ◽

Picolinic Acid ◽

Vibrational Analysis ◽

Nbo Analysis

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Molecular structure, vibrational analysis, hyperpolarizability and NBO analysis of 3-methyl-picolinic acid using SQM calculations

Журнал структурной химии ◽

10.26902/jsc20180503 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Molecular Structure ◽

Picolinic Acid ◽

Vibrational Analysis ◽

Nbo Analysis

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Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analy-sis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone

Журнал структурной химии ◽

10.26902/jsc20170706 ◽

2017 ◽

Vol 58 (7) ◽

pp. 1347-1357

Author(s):

A. Valizadeh ◽

◽

R. Ghiasi ◽

◽

...

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Theoretical Approach ◽

Chemical Reactivity ◽

Spectroscopic Properties ◽

Nbo Analysis

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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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Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl) Ethanol

Journal of Theoretical and Computational Science ◽

10.4172/2376-130x.1000127 ◽

2015 ◽

Vol 02 (03) ◽

Author(s):

Mekala R Mathammal R

Keyword(s):

Molecular Structure ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Homo And Lumo

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Ibuprofen-thiadiazole hybrid compounds: Synthesis, vibrational analysis and molecular structure of 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-thiadiazol-2-amine hydrochloride

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.10.082 ◽

2019 ◽

Vol 1179 ◽

pp. 11-17 ◽

Cited By ~ 2

Author(s):

Pervaiz Ali Channar ◽

Aamer Saeed ◽

Fayaz Ali Larik ◽

Michael Bolte ◽

Mauricio F. Erben

Keyword(s):

Molecular Structure ◽

Vibrational Analysis ◽

Amine Hydrochloride ◽

Hybrid Compounds

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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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DFT Study of the Molecular Structure, Conformational Preference, HOMO, LUMO, and Vibrational Analysis of 2-, and 3-Furoyl Chloride

Journal of Solution Chemistry ◽

10.1007/s10953-017-0601-3 ◽

2017 ◽

Vol 46 (4) ◽

pp. 741-758 ◽

Cited By ~ 7

Author(s):

Yunusa Umar ◽

Sahar Abdalla

Keyword(s):

Molecular Structure ◽

Vibrational Analysis ◽

Dft Study ◽

Conformational Preference ◽

Homo Lumo

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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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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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