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.

引用

页码：1745 / 1755

页数：11