Potential energy profile, structural, vibrational and reactivity descriptors of trans–2–methoxycinnamic acid by FTIR, FT-Raman and quantum chemical studies

2016 ◽  
Vol 1113 ◽  
pp. 42-54 ◽  
Author(s):  
V. Arjunan ◽  
R. Anitha ◽  
S. Thenmozhi ◽  
M.K. Marchewka ◽  
S. Mohan
Keyword(s):  
Potential Energy ◽  
Quantum Chemical ◽  
Energy Profile ◽  
Potential Energy Profile ◽  
Reactivity Descriptors ◽  
Chemical Studies ◽  
Methoxycinnamic Acid ◽  
Quantum Chemical Studies ◽  
Ft Raman

FTIR, FT-Raman spectra and quantum chemical studies of nebivolol

2011 ◽  
Vol 37 (12) ◽  
pp. 1044-1052
Author(s):  
Lakshmi Jaganathan ◽  
R. Meenakshi ◽  
S. Gunasekaran ◽  
S. Srinivasan
Keyword(s):  
Raman Spectra ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ft Raman

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.

FT-IR, FT-Raman, UV-Vis Spectra and Quantum Chemical Studies on Aspartame

2014 ◽  
Vol 1 (1) ◽  
pp. 18-29
Author(s):  
Gunasekaran S ◽  
Rajesh P ◽  
Gnanasambandan T ◽  
Manikandan A ◽  
Seshadri S
Keyword(s):  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ft Ir ◽  
Ft Raman
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