The reactivity of tert-butoxyl radicals in reactions of hydrogen abstraction and β-elimination

被引：6
|
作者：
Opeida, IA [1 ]
Dmitruk, AF [1 ]
Zarechnaya, OM [1 ]
机构：
[1] Natl Acad Sci Ukraine, LM Litvinenko Inst Physicoorgan & Coal Chem, UA-340114 Donetsk, Ukraine
来源：
RUSSIAN CHEMICAL BULLETIN | 2001年 / 50卷 / 02期
关键词：
tert-butoxyl radical; transition state; reactivity; semiempirical method AM1;
D O I：
10.1023/A:1009570032394
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The transition states of competing reactions of abstraction of the H atom from hydrocarbon molecules by tert-butoxyl radical and its beta-elimination were studied by the semiempirical quantum-chemical AM1 method. The calculated activation enthalpy and entropy of these reactions correlate with the experimental values. A correlation between the reactivity in homolytic hydrogen abstraction and the parameters of the chemical structure of the reactants was found.
引用
收藏
页码：241 / 244
页数：4
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