The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation

被引:19
作者
An, Wei [1 ]
机构
[1] Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China
关键词
ACYCLIC STEREOSELECTION; CONDENSATIONS; ACETALDEHYDE; GENERATION; ADDITIONS;
D O I
10.1039/c5cp03478g
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
This contribution highlights an eight-membered ring transition state for the aldol reaction of propanal on O-terminated ZrO2(111) and CeO2(111) surfaces. The relative heights of activation barriers for a-H abstraction and nucleophilic addition are controlled by surface acid-base pair strength. We report the first theoretical evidence of an alternative to the Zimmerman-Traxler model.
引用
收藏
页码:22529 / 22532
页数:4
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