화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.31, 6985-6989, 2005
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 T, between oxygen and the terminal vinyl carbon, which does not support the resonance picture of vinyl compounds.