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 ◽

Author(s):

P. Mani ◽

H. Umamaheswari ◽

B. Dominic Joshua ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method

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

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.12.047 ◽

2015 ◽

Vol 1085 ◽

pp. 137-146 ◽

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Hyperpolarizability ◽

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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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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 ◽

Author(s):

Ö. Dereli ◽

S. Sudha ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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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 ◽

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli ◽

Y. Erdoğdu ◽

M.T. Güllüoğlu

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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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 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 ◽

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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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 ◽

Author(s):

J. Swaminathan ◽

M. Ramalingam ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method

Journal of Raman Spectroscopy ◽

10.1002/jrs.2576 ◽

2010 ◽

Vol 41 (10) ◽

pp. 1379-1387 ◽

Author(s):

S. Ayyappan ◽

N. Sundaraganesan ◽

M. Kurt ◽

T. R. Sertbakan ◽

M. Özduran

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Method ◽

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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 ◽

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Density Functional Method ◽

Functional Method ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

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