Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations.

Babu, P David Suresh

Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations. [electronic resource] - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Jan 2011 - 168-78 p. digital

Publication Type: Journal Article

1873-3557

10.1016/j.saa.2010.09.017 doi


Benzenesulfonates--chemistry
Esters
Models, Chemical
Molecular Conformation
Quantum Theory
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Vibration