Theoretical studies on the reactions between 1,3-dichrolo-1, 3-diphenyl-2-azoniaallene cation and 2-methyl-1-propene

被引：0

作者：

Yang, SY ^{[1
]}

Sun, CK ^{[1
]}

Fang, DC ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 668卷

基金：

中国国家自然科学基金;

关键词：

2-azoniaallene; cycloaddition; isocyanates; reaction mechanism;

D O I：

10.1016/j.theochem.2003.10.010

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 mechanisms of reactions between 1,3-dichloro-1,3-diphenyl-2-azoniaallene cations and 2-methyl-1-propene have been explored at B3LYP/6-31G* level. It is found that the positive charge in 2-azoniaallene makes the reaction more complicated. Different reaction paths and products have been rationalized and verified. For the [2 + 2] cycloaddition reaction, [2 + 2] adduct is not stable due to larger steric hindrance, which accounts for why Hitzler's experiment did not observe the [2 + 2] product. The rate constants for the main steps are calculated with conventional transition state theory. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：29 / 34

页数：6

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