The aldol condensation mechanism of acetone on aluminum

被引：0

作者：

Chen, WZ ^{[1
]}

Zhang, SC ^{[1
]}

Hu, YD ^{[1
]}

Xie, YD ^{[1
]}

Jiao, KF ^{[1
]}

机构：

[1] Acad Mil Med Sci, Inst Pharmacol & Toxicol, Beijing 100850, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1999年 / 15卷 / 01期

关键词：

aluminum; acetone; 2,15-hexadecanedione; computer simulation; aldol condensation;

D O I：

10.3866/PKU.WHXB19990108

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：

In order to study the aldol condensation of 2,15-hexadecanedione on the surface of aluminium, the intermolecular condensation mechanism of acetone occurring on aluminum was simulated by using semi-empirical AM1 method embodied in MOPAC 6.0 program package. The optimized structures and geometry parameters of 5 transition complexes and 4 intermediates were given. First, 2 molecules of acetone coordinated with aluminum by electrostatic attraction. One atom of hydrogen of acetone migrated to aluminum because of the pulling of the negative oxygen of may be generated according to the energy variation of intermediates.

引用

页码：40 / 43

页数：4