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

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 ◽  
Ft Raman

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
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

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 ◽  
Ft Raman
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