MECHANISM OF THE REACTION OF METHYLENE WITH BENZENE - A STUDY OF KINETIC HYDROGEN ISOTOPE EFFECTS AND THEORETICAL CALCULATIONS

被引：17
|
作者：
HARTZ, N
PRAKASH, GKS
OLAH, GA
机构：
[1] UNIV SO CALIF,DONALD P & KATHERINE B LOKER HYDROCARBON RES INST,LOS ANGELES,CA 90089
[2] UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 03期
关键词：
D O I：
10.1021/ja00056a013
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction mechanism of singlet and triplet methylene with benzene and related aromatic compounds was investigated by kinetic isotope effects (KIEs), solvent effects, and product studies. The results are further rationalized by a series of ab initio calculations at MP2/6-31G*//RHF/6-31G* and UMP2/6-31G*//UHF/6-31G* levels of theory. The proposed 1c intermediate for the triplet reaction was found by means of the calculations, whereas no singlet analog 1 could be found.
引用
收藏
页码：901 / 905
页数：5
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