PREFERRED CONFORMATIONS OF METHYLTHIO-ACETONE AND -ACETOPHENONE, METHYLSULPHONYL-ACETONE AND -ACETOPHENONE, FROM MOLECULAR-MECHANICS AND DIPOLE-MOMENT TECHNIQUES

Article abstract of DOI:10.1016/0022-2860(89)85071-9

Preferred conformations for the title compounds are determined from calculated molecular-mechanics energies in the gaseous phase and analysis of the dipole moments measured in solvents of low dielectric permittivity.In all cases, the gauche conformer having the Me-S bond situated far away from the Me(-C) (or Ph(-C)) group, and nearly bisecting one of the C(=O)-C-H valleys, is predominant.