Theoretical study of the reaction rate control step on the carbonylation of methanol to acetic acid catalyzed by copolymercoordinated rhodium

被引：0

作者：

Li, L ^{[1
]}

Wang, ZX

Wang, XJ

Yuan, GQ

机构：

[1] Beijing Univ Chem Technol, Beijing 100029, Peoples R China

[2] Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China

来源：

ACTA POLYMERICA SINICA | 1998年 / 06期

关键词：

copolymer-Rh complex; ASED-MO method; oxidative addition;

D O I：

暂无

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

A theoritical study of the reaction rate control step on the carbonlation of methanol to acetic acid catalyzed by copolymercoordinated rhodium has been investigated in terms of the ASED-MO method (including atomic repellent energy). The energy barriers of oxidative addition reactions for different systems were calculated. The way of electron transfer and space factor influencing the activation energies during oxidative addition were studied. It showed that the calculating results were bassically in agreement with the experimental results. The differences of catalysis activity between 2-vinylpridine system and 4-vinylpridine system were explained theoretically.

引用

页码：725 / 729

页数：5