The conformational analysis of saturated heterocycles. Part L. Computer program for strain energy minimisation in six-membered rings and recalculation of conformational equilibria

Abstract

Computer programs are developed which allow (a) the calculation of ring geometry including vector angles for dipole-moment components and (b) the energy minimisation of bond and torsion angle strain.

Conformational equilibria are recalculated for 1-alkylpiperidines, 1,3-dialkylhexahydropyrimidines, 3-alkyltetrahydro-1,3-oxazines, 5-alkyldihydro-1,3,5-dithiazines, and 1,3,5-trialkylhexahydro-1,3,5-triazines. The previous conclusions are little, for the most part insignificantly, affected.