Vibrational analysis using FT-IR, FT-Raman spectra and HF–DFT methods and NBO, NLO, NMR, HOMO–LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane

2015 ◽  
Vol 138 ◽  
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Author(s):  
A. Suvitha ◽  
S. Periandy ◽  
M. Govindarajan ◽  
P. Gayathri
Keyword(s):  
Raman Spectra ◽  
Vibrational Analysis ◽  
Electronic Transitions ◽  
Dft Methods ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

Vibrational Analysis (FT-IR and FT-Raman Spectra) and Molecular Docking Evaluation of MPTB in GABA Receptor

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Vol 30 (4) ◽  
pp. 1025-1035
Author(s):  
B. Sathya ◽  
M. Prasath ◽  
M. Selvapandiyan ◽  
K. Prabha
Keyword(s):  
Molecular Docking ◽  
Raman Spectra ◽  
Gaba Receptor ◽  
Vibrational Analysis ◽  
Ft Ir ◽  
Ft Raman

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

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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 ◽  
Ft Raman

FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study

2015 ◽  
Vol 136 ◽  
pp. 464-472 ◽  
Author(s):  
M. Alcolea Palafox ◽  
Daisy Bhat ◽  
Yasha Goyal ◽  
Shabbir Ahmad ◽  
I. Hubert Joe ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Dft Study ◽  
Ft Ir ◽  
Homo Lumo ◽  
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XRD, FT-IR, FT-Raman spectra and ab initio HF vibrational analysis of bis (5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) selenate dihydrate

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Vol 1180 ◽  
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F. Berrah ◽  
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Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Ft Ir ◽  
Ab Initio Hf ◽  
Ft Raman
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