Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

Functional Method ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

First Order

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.041 ◽

2013 ◽

Vol 107 ◽

pp. 167-178 ◽

Cited By ~ 19

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

N. Sundaraganesan ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

First Order ◽

Td Dft

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 ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Cited By ~ 12

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Molecular structure and vibrational spectra of 4-phenylsemicarbazide by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.03.054 ◽

2011 ◽

Vol 994 (1-3) ◽

pp. 379-386 ◽

Cited By ~ 14

Author(s):

Ö. Dereli ◽

S. Sudha ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.06.026 ◽

2013 ◽

Vol 1049 ◽

pp. 220-226 ◽

Cited By ~ 13

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli ◽

Y. Erdoğdu ◽

M.T. Güllüoğlu

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

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 ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

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 ◽

Cited By ~ 5

Author(s):

K. Chaitanya ◽

C. Santhamma ◽

K. V. Prasad ◽

V. Veeraiah

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.08.024 ◽

2013 ◽

Vol 1052 ◽

pp. 214-220 ◽

Cited By ~ 12

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.03.033 ◽

2010 ◽

Vol 76 (2) ◽

pp. 259-269 ◽

Cited By ~ 90

Author(s):

N. Subramanian ◽

N. Sundaraganesan ◽

J. Jayabharathi

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Method ◽

First Order ◽

Ft Ir ◽

Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.06.044 ◽

2009 ◽

Vol 71 (5) ◽

pp. 1776-1782 ◽

Cited By ~ 42

Author(s):

J. Swaminathan ◽

M. Ramalingam ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽