A computational study on the conformational behaviour of 1,1,2- trihydroxyethane in solution

Abstract

The conformational space of 1,1,2-trihydroxyethane were investigated with the PM3 method both in gas phase and in solution. Ab initio calculations at 6-31G level were also conformational equilibria in solution were studied and used to explain the behaviour of 2-hydroxycyclohexanone propylene and ethylene ketals.