Quantum theory of atoms in molecules analysis on the conformational preferences of vinyl alcohol and related ethers.
Vinyl alcohol, methyl vinyl ether, and tert-butyl vinyl ether were studied within the framework of the quantum theory of atoms in molecules at the B3LYP/6-311++G(2d,2p) level. Local and integrated properties of the charge density indicate that the anti conformational preference of the tert-butyl derivative is not due to a differing resonance contribution with regard to the less bulky vinyl ethers but to steric effects. There is a small delocalization of charge density, either total or pi, between oxygen and the terminal vinyl carbon, which does not support the resonance picture of vinyl compounds.
Vila
Antonio
A
Departamento de Química Física, Universidade de Vigo, Facultade de Química, 36310 Vigo, Galicia, Spain.
Mosquera
Ricardo A
RA