A combined electron-diffraction and vibrational study of the molecular structure and compliance field of n-methylsulfinylamine

Abstract

A gas-phase electron-diffraction study of N-methylsulfinylamine, CH 3NSO, has yielded the following geometric parameters ( r g basis): C-H = 1.134±0.009 Å, C-N =1.421±0.005 Å, N-S = 1.525±0.004 Å, S-O = 1.466±0.004 Å, ∠C-N-S = 126±2°, ∠N-S-O = 117±2°. The angle H-C-N has not been established with certainty. The C-N-S-O skeleton is planar and has the cis configuration. A hydrogen atom is in or close to the principal molecular plane, eclipsed with the N-S bond. The geometric parameters are highly correlated, and mean-square amplitudes of vibration were restrained to their spectroscopic values, as derived from a compliance field calculation carried out in parallel with the ED refinements. As a geometric structure is required to calculate the G matrix elements needed for the compliance constant refinement, a double iteration procedure was adopted. The overall calculation was cycled to simultaneous convergence of both geometric and compliance-field refinements.