AB-INITIO RHF 6-31G-ASTERISK-ASTERISK THEORETICAL-STUDY OF THIOPHENE DERIVATIVES - 2-METHYLTHIOPHENE AND 3-METHYLTHIOPHENE/

In this work, we report a theoretical vibrational study of thiophene m ethyl derivatives. The vibrational spectra of 2-methylthiophene and 3- methylthiophene were evaluated using ab initio methods at the RHF/6-31 G* level. A set of suitable scaling factors was used to obtain scaled quantum mechanical force fields for both molecules. The optimized str uctural and vibrational parameters are in good agreement with the expe rimental results. (C) 1997 Elsevier Science B.V.