Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2′,4′-difluoroacetophenone by HF and DFT calculations

2013 ◽  
Vol 110 ◽  
pp. 269-284 ◽  
Author(s):  
K. Parimala ◽  
V. Balachandran
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Structural Study ◽  
Nbo Analysis ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Raman Spectral ◽  
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

Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol

RSC Advances ◽  
2016 ◽  
Vol 6 (26) ◽  
pp. 21822-21831 ◽  
Author(s):  
R. Meenakshi
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Mechanical Approach ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Molecular Structure Analysis ◽  
Quantum Mechanical Approach ◽  
Pes Scan ◽  
Ft Raman

A complete vibrational and molecular structure analysis is performed based on the quantum mechanical approach by HF and DFT calculations.

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