ROTATION AND INVERSION BARRIERS IN N-METHYLMETHANESULFONAMIDE FROM AB-INITIO CALCULATIONS

Rotation and inversion barriers in N-methylmethanesulfonamide were cal culated using restricted Hartree-Fock and MP2 ab initio methods with 6 -31G and larger basis sets. The two enantiomeric global minima are se parated by a single transition state along the minimum energy path. Th e intrinsic reaction coordinate combines the two necessary motions: ro tation and inversion.