Theoretical study of kinetic isotope effects on hydrogen abstraction reactions

被引：0
|
作者：
Kurosaki, Y [1 ]
机构：
[1] Japan Atom Energy Res Inst, Adv Photon Res Ctr, Kyoto 6190215, Japan
来源：
NUKLEONIKA | 2002年 / 47卷
关键词：
ab initio molecular orbital method; hyrogen abstraction reaction; potential energy surface; secondary isotope effect; transition state theory; tunneling;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Effects of isotopic substitutions of "spectator" hydrogens on rate constants have been theoretically examined for the CH3 + H-2 --> CH4 + H (I) and C2H + H-2 --> C2H2 + H (II) reactions using variational transition state theory with the multidimensional semiclassical tunneling correction. A small but significant secondary isotope effect was found for reaction (I) but almost no isotope effect was found for reaction (II). This is because the potential energy surface for reaction (II) has an "early" character.
引用
收藏
页码：S81 / S84
页数：4
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