Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method

Functional Method ◽

Ab Initio Hf

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

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

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 ◽

The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.037 ◽

2014 ◽

Vol 123 ◽

pp. 230-240 ◽

Cited By ~ 6

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Ab Initio ◽

Density Functional ◽

Function Analysis ◽

Functional Method ◽

Fukui Function ◽

First Order ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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 ◽

Ft Raman

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

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 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 ◽

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.018 ◽

2015 ◽

Vol 134 ◽

pp. 453-464 ◽

Cited By ~ 27

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Functional Method ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

First Order

Molecular structure, vibrational spectra and NBO analysis of phenylisothiocyanate by density functional method

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.05.013 ◽

2008 ◽

Vol 863 (1-3) ◽

pp. 44-49 ◽

Cited By ~ 17

Author(s):

P. Mani ◽

H. Umamaheswari ◽

B. Dominic Joshua ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

The molecular structure and vibrational spectra of 4-bromo-2-(((5-methylpyridin-2-yl)imino)methyl)phenol by density functional method

10.1016/j.molstruc.2018.10.079 ◽

2019 ◽

Vol 1179 ◽

pp. 540-548

Author(s):

Erdal Yabalak ◽

Hakan Dal ◽

Hakan Arslan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO–LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

10.1016/j.molstruc.2014.12.047 ◽

2015 ◽

Vol 1085 ◽

pp. 137-146 ◽

Cited By ~ 4

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Functional Method ◽

First Hyperpolarizability ◽

Homo Lumo