IMPORTANCE OF WATER IN ALDOL CONDENSATION-REACTIONS OF ACETALDEHYDE

被引：34
作者：
COITINO, EL
TOMASI, J
VENTURA, ON
机构：
[1] UNIV PISA, DIPARTIMENTO CHIM & CHIM IND, VIA RISORGIMENTO 35, I-56100 PISA, ITALY
[2] INST QUIM, FAC CIENCIAS, MONTEVIDEO 11800, URUGUAY
来源：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1994年 / 90卷 / 12期
关键词：
D O I：
10.1039/ft9949001745
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The condensation of an aldehyde (formaldehyde or acetaldehyde) with vinyl alcohol has been studied using quantum-mechanical methods. Reaction models with and without an additional water molecule have been examined in parallel. An analysis of the electronic changes during the reaction has been performed, using a localized orbital approach. The eff ect of the solvent has been introduced, making use of a continuous dielectric model developed in our laboratory. Analysis of the reaction mechanism shows that a water molecule eases the condensation process, and may be considered as a catalyst.
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页码：1745 / 1755
页数：11
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