MNDO-PM3 CALCULATIONS OF ACTIVATION-ENERGIES FOR THE ADDITION OF CHLORINATED C1 AND C2 RADICALS TO CHLORINATED ETHYLENES AND ACETYLENES

被引：14

作者：

SHI, Y ^{[1
]}

SENKAN, SM ^{[1
]}

机构：

[1] UNIV CALIF LOS ANGELES,DEPT CHEM ENGN,LOS ANGELES,CA 90024

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 13期

关键词：

D O I：

10.1021/j100166a049

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：

Activation energies for the addition of chlorinated C1 and C2 (vinylic) hydrocarbon radicals to similarly chlorinated ethylenes and acetylenes were studied theoretically by using the semiempirical MNDO method and the PM3 set of parameters at the UHF level. Calculated activation energies increased with increasing chlorine substitution of the species, and beta sites were determined to be the preferred addition sites. The results also correlated with Evans-Polanyi relationships.

引用

页码：5181 / 5186

页数：6

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