Molecular structure, vibrational spectra (FTIR and FT Raman) and natural bond orbital analysis of 4-Aminomethylpiperidine: DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.154 ◽

2014 ◽

Vol 131 ◽

pp. 587-598 ◽

Author(s):

G. Mahalakshmi ◽

V. Balachandran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Dft Study ◽

Orbital Analysis ◽

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Molecular structure, vibrational spectroscopic, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of N-tert-butoxy carbonyl-L-phenylalanine by DFT methods

Materials Research Innovations ◽

10.1080/14328917.2018.1477544 ◽

2018 ◽

Vol 23 (6) ◽

pp. 330-344 ◽

Author(s):

B. Raja ◽

V. Balachandran ◽

B. Revathi ◽

K. Anitha

Keyword(s):

Molecular Structure ◽

Thermodynamic Properties ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Frontier Molecular Orbital ◽

Dft Methods ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects

Journal of Molecular Modeling ◽

10.1007/s00894-020-4316-9 ◽

2020 ◽

Vol 26 (3) ◽

Author(s):

Abolfazl Shiroudi ◽

Zahra Safaei ◽

Zahra Kazeminejad ◽

Eveliina Repo ◽

Khalil Pourshamsian

Keyword(s):

Natural Bond Orbital ◽

Substituent Effects ◽

Natural Bond Orbital Analysis ◽

Dft Study ◽

Orbital Analysis

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Vibrational spectra and natural bond orbital analysis of the herbicidal molecule 2(4-chlorophenoxy)-2-methyl propionic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.12.001 ◽

2011 ◽

Vol 78 (2) ◽

pp. 718-725 ◽

Author(s):

J. Clemy Monicka ◽

C. James

Keyword(s):

Propionic Acid ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Orbital Analysis

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Vibrational spectra and natural bond orbital analysis of organic crystal l-prolinium picrate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.04.062 ◽

2012 ◽

Vol 96 ◽

pp. 10-17 ◽

Author(s):

Bismi Edwin ◽

M. Amalanathan ◽

I. Hubert Joe

Keyword(s):

Vibrational Spectra ◽

Natural Bond Orbital ◽

Organic Crystal ◽

Natural Bond Orbital Analysis ◽

Orbital Analysis

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α-Bromo-2,6-dichlorotoluene: Molecular structure, vibrational spectroscopy, natural bond orbital analysis and NMR studies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.04.071 ◽

2012 ◽

Vol 95 ◽

pp. 64-72 ◽

Author(s):

V. Karunakaran ◽

V. Balachandran

Keyword(s):

Molecular Structure ◽

Vibrational Spectroscopy ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Nmr Studies ◽

Orbital Analysis

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Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.129 ◽

2014 ◽

Vol 127 ◽

pp. 473-483 ◽

Author(s):

V. Balachandran ◽

V. Karunakaran

Keyword(s):

Molecular Structure ◽

Thermodynamic Properties ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Frontier Molecular Orbital ◽

Molecular Orbital Analysis ◽

Orbital Analysis

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Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis

Reaction Kinetics Mechanisms and Catalysis ◽

10.1007/s11144-017-1332-6 ◽

2017 ◽

Vol 124 (1) ◽

pp. 27-44 ◽

Author(s):

Ahmad Reza Oliaey ◽

Abolfazl Shiroudi ◽

Ehsan Zahedi ◽

Michael S. Deleuze

Keyword(s):

Theoretical Study ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Dft Study ◽

Kinetics Of ◽

Orbital Analysis

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Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin

Pramana ◽

10.1007/s12043-010-0104-x ◽

2010 ◽

Vol 74 (5) ◽

pp. 845-850 ◽

Author(s):

M. K. Subramanian ◽

P. M. Anbarasan ◽

S. Manimegalai

Keyword(s):

Molecular Structure ◽

Natural Bond Orbital ◽

Spectroscopic Studies ◽

Natural Bond Orbital Analysis ◽

Orbital Analysis

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Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.05.040 ◽

2014 ◽

Vol 133 ◽

pp. 190-200 ◽

Author(s):

S. Sylvestre ◽

S. Sebastian ◽

S. Edwin ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Theory Approach ◽

Functional Theory ◽

Td Dft ◽

Ft Ir ◽

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Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile

Spectroscopy Letters ◽

10.1080/00387010.2021.1932964 ◽

2021 ◽

pp. 1-18

Author(s):

G. Golding Sheeba ◽

D. Usha ◽

M. Amalanathan ◽

M. Sony Michael Mary ◽

H. MarshanRobert

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Frontier Molecular Orbital ◽

Cancer Drug ◽

Anti Cancer ◽

Orbital Analysis

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