Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO–LUMO analysis of 3-hydroxybenzaldehyde and its cation

2013 ◽  
Vol 115 ◽  
pp. 789-799 ◽  
Author(s):  
S. Muthu ◽  
M. Prasath
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Vibrational Analysis ◽  
First Order ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Homo Lumo

scholarly journals Molecular Structure and Quantum Chemical Calculations of 2, 4-difluoroanisole

2020 ◽  
Vol 8 (4S4) ◽  
pp. 125-130
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Vibrational Analysis ◽  
1H And 13C Nmr ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Homo Lumo ◽  
Orbital Analysis ◽  
Ft Raman

FTIR / FT-Raman spectra in the regions 4000-400 cm-1 /3500-50 cm-1 are utilized for studying the molecular vibrations of 2,4-difluoroanisole (DFA). The optimized molecular structure and vibrational analysis of the DFA were estimated with the experimental as well as quantum chemical studies from ab initio and DFT calculations. The chemical shifts of 1H and 13C NMR were calculated. In addition, the thermodynamic and important electronic properties like HOMO-LUMO, NPA charge analyses have been examined. With the aid of NBO (Natural Bond Orbital) analysis, inter and intra molecular interactions are also illustrated.

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