FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.12.067 ◽

2012 ◽

Vol 89 ◽

pp. 137-148 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak ◽

A. Suvitha ◽

S. Periandy

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Dft Studies ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Structure Calculations ◽

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Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.07.080 ◽

2014 ◽

Vol 117 ◽

pp. 216-224 ◽

Author(s):

A. Suvitha ◽

S. Periandy ◽

S. Boomadevi ◽

M. Govindarajan

Keyword(s):

Electronic Structure ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Electronic Structure Calculations ◽

Dft Studies ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Structure Calculations ◽

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FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO–LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.025 ◽

2010 ◽

Vol 981 (1-3) ◽

pp. 59-70 ◽

Author(s):

S. Subashchandrabose ◽

Akhil R. Krishnan ◽

H. Saleem ◽

V. Thanikachalam ◽

G. Manikandan ◽

...

Keyword(s):

Spectral Analysis ◽

Ab Initio ◽

Dft Methods ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

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FT-IR, FT-Raman and UV spectral investigation: Computed frequency estimation analysis and electronic structure calculations on 1-bromo-2-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.099 ◽

2013 ◽

Vol 101 ◽

pp. 314-324 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak

Keyword(s):

Electronic Structure ◽

Frequency Estimation ◽

Electronic Structure Calculations ◽

Spectral Investigation ◽

Ft Ir ◽

Structure Calculations ◽

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FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.003 ◽

2012 ◽

Vol 98 ◽

pp. 229-239 ◽

Author(s):

V. Karunakaran ◽

V. Balachandran

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Thermodynamic Functions ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Homo Lumo ◽

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FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 4-hydroxypteridine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.01.006 ◽

2013 ◽

Vol 1038 ◽

pp. 114-125 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak

Keyword(s):

Electronic Structure ◽

Frequency Estimation ◽

Electronic Structure Calculations ◽

Spectral Investigation ◽

Ft Ir ◽

Structure Calculations ◽

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FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.002 ◽

2012 ◽

Vol 85 (1) ◽

pp. 251-260 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak

Keyword(s):

Electronic Structure ◽

Frequency Estimation ◽

Electronic Structure Calculations ◽

Spectral Investigation ◽

Ft Ir ◽

Structure Calculations ◽

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FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.06.028 ◽

2012 ◽

Vol 97 ◽

pp. 411-422 ◽

Author(s):

M. Govindarajan ◽

S. Periandy ◽

K. Carthigayen

Keyword(s):

Electronic Structure ◽

Raman Spectra ◽

Frequency Estimation ◽

Dynamical Behavior ◽

Electronic Structure Calculations ◽

Nlo Properties ◽

Homo And Lumo ◽

Ft Ir ◽

Structure Calculations ◽

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FT-IR, FT-Raman, ab initio and DFT studies, HOMO–LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.031 ◽

2012 ◽

Vol 86 ◽

pp. 242-251 ◽

Author(s):

R. John Xavier ◽

E. Gobinath

Keyword(s):

Ab Initio ◽

Nbo Analysis ◽

Dft Studies ◽

Ft Ir ◽

Homo Lumo ◽

Ab Initio And Dft ◽

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Comment on: “FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene” by M. Govindarajan and M. Karabacak [Spectrochim. Acta A 85 (2012) 251–260]

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.070 ◽

2012 ◽

Vol 98 ◽

pp. 479-480 ◽

Author(s):

Andrea Alparone ◽

Vito Librando

Keyword(s):

Electronic Structure ◽

Frequency Estimation ◽

Electronic Structure Calculations ◽

Spectral Investigation ◽

Ft Ir ◽

Structure Calculations ◽

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FT-IR, FT-Raman and UV spectral investigation: Computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.11.052 ◽

2012 ◽

Vol 88 ◽

pp. 37-48 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak ◽

V. Udayakumar ◽

S. Periandy

Keyword(s):

Electronic Structure ◽

Frequency Estimation ◽

Electronic Structure Calculations ◽

Spectral Investigation ◽

Ft Ir ◽

Structure Calculations ◽

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