Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

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

doi:10.1002/chem.201301597

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 Journal › Article › Academic › peer-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 language	English
Pages (from-to)	13761-13773
Journal	Chemistry: A European Journal
Volume	2013
Issue number	19
DOIs	https://doi.org/10.1002/chem.201301597
Publication status	Published - 2013

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title = "Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates",

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",

author = "O. Larra{\~n}aga and {de C{\'o}zar}, A. and F.M. Bickelhaupt and R. Zangi and F.P. Coss{\'i}o",

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T1 - Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

AU - Larrañaga, O.

AU - de Cózar, A.

AU - Bickelhaupt, F.M.

AU - Zangi, R.

AU - Cossío, F.P.

PY - 2013

Y1 - 2013

N2 - 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

AB - 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

U2 - 10.1002/chem.201301597

DO - 10.1002/chem.201301597

M3 - Article

SN - 0947-6539

VL - 2013

SP - 13761

EP - 13773

JO - Chemistry: A European Journal

JF - Chemistry: A European Journal

IS - 19

ER -

Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

Abstract

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