Charge localization by the gegenion: the electronic structure and energies of the alkali metal acetaldehyde enolates
Abstract
According to ab initio calculations on model alkali metal acetaldehyde enolate monomers CH2CH–O–M+, the metal gegenion-induced negative charge localization on the enolate oxygen shows little variation along the Li–Cs series and reduces the stabilization of the enolate anion (33 kcal mol–1vs. OH–1) to only 9–14 kcal mol–1vs. MOH in the metal derivatives (1 cal = 4.184 J).