J. Heyd, W. Thiel, W. Weber
Feb 28, 1997
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0
Influential Citations
12
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract 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.