J. Chem. Soc. Perkin Trans. II, 461-465 (1996).

DOI: 10.1039/P29960000461 

Ab initio calculations of the methylsulfonate and phenylsulfonate anions

Owing to the importance of the sulfonate group in organic and pharmaceutical chemistry a theoretical study at an ab initio level has been carried out for this ionic group. The geometric, electronic and energy properties of the methyl- and phenyl-sulfonate anions have been calculated by optimizing with the Hartree–Fock (HF) 6-31G* and 6-31 + G* basis sets and including correlation effects at the second-order Moller–Plesset (MP2) level. In addition, the harmonic vibrational frequencies and the zero-point vibrational energy of the different conformers of these compounds have been evaluated.