Author:
Ballard MJ,Bouma WJ,Radom L,Vincent MA
Abstract
Ab initio molecular orbital theory is used to examine the effect of the diazonium substituent (N2+)
on the keto-enol equilibrium in the acetaldehyde/vinyl alcohol system. The conformational preferences
of the two isomers are examined, and optimized geometries obtained for the best conformers. The
diazonium substituent is a strong π-electron acceptor and σ-electron acceptor, and accordingly
destabilizes the keto isomer and stabilizes the enol isomer. The effect of the diazonium substituent
is sufficiently large to make the enol isomer substantially lower in energy than the keto isomer.
Cited by
9 articles.
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