Vibrational spectrum and internal rotation in 2-methylpyrazine

Abstract

Infrared and Raman spectra of 2-methylpyrazine have been recorded and assigned on the basis of C_s symmetry. The MINDO/3 optimized geometry and the potential-energy barrier for internal rotation of the methyl group have been computed, together with the energy levels and the most intense transitions for the i.r. spectrum of internal rotation. Some u.v. bands related to internal rotation are reported. Thermodynamic functions have been also calculated.