Collection of Czechoslovak Chemical Communications - digital archive 

Abstract

The interaction has been studied between two vinyl alcohol molecules giving two acetaldehyde molecules, two models being considered: The first model locates the vinyl alcohol molecules in one plane and mutually rotated by 180°. The symmetry-forbidden HOMO-LUMO interaction between the molecules in this model become allowed through free rotation of the molecules around their CC bonds whereby hydrogen transfer is facilitated. The second model locates the vinyl alcohol molecules in two parallel planes, the allowed HOMO-LUMO interaction causing stabilization of the associate. Energy minimization of the supersystem in the both models by the technique of full optimization (at the level of CNDO/2 method) leads to a barrier-free transformation of vinyl alcohol into acetaldehyde.