ChemInform Abstract: A Study of Computed Rotational Barriers of Methyl Groups and 1H and 13C Spin‐Lattice Relaxation Rates in Some Steroids.

Abstract

A Study of Computed Rotational Barriers of Methyl Groups and 1H and 13C Spin-Lattice Relaxation Rates in Some Steroids.-In seven steroids, e.g. (I)-(III), the measured spin-lattice relaxation rates correlate well with the computed methyl groups rotational barriers. In eight highly substituted steroids, e.g. (IV)-( VI), the correlation may break down due to an inadequate computation model, which does not take into account molecular interactions and solvation effects. -(COLEBROOK, L. D.; QING, N.; Can.