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.
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页码：29 / 34
页数：6
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