Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

O. Larrañaga, A. de Cózar, F.M. Bickelhaupt, R. Zangi, F.P. Cossío

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Density functional theory and Car-Parrinello molecular dynamics simulations have been carried out for model aldol reactions involving aggregates of lithium enolates derived from acetaldehyde and acetone. Formaldehyde and acetone have been used as electrophiles. It is found that the geometries of the enolate aggregates are in general determined by the most favorable arrangements of the point charges within the respective Li
Original languageEnglish
Pages (from-to)13761-13773
JournalChemistry: A European Journal
Volume2013
Issue number19
DOIs
Publication statusPublished - 2013

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