ausblenden:
Schlagwörter:
Intrinsic reaction coordinate;
Inversion barrier;
Rotation barrier;
Sulfonamide
Zusammenfassung:
Rotation and inversion barriers in N-methylmethanesulfonamide were calculated using restricted Hartree-Fock and MP2 ab initio methods with 6-31G* and larger basis sets. The two enantiomeric global minima are separated by a single transition state along the minimum energy path. The intrinsic reaction coordinate combines the two necessary motions: rotation and inversion.
