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Updated: Aug 7, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Quantum theory of atoms in molecules analysis on the conformational preferences of vinyl alcohol and related ethers
Antonio Vila1, Ricardo A Mosquera
1Departamento de Química Física, Universidade de Vigo, Facultade de Química, 36310 Vigo, Galicia, Spain.
Abstract:
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.
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