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Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations

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Heyd, J., Thiel, W., & Weber, W. (1997). Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations. Journal of Molecular Structure: Theochem, 391(1-2), 125-130. doi:10.1016/S0166-1280(96)04743-4.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-CA6E-A
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.