THEORETICAL CALCULATION OF INTRAMOLECULAR REACTIONS IN METHYLPEROXYL AND ETHYLPEROXYL RADICALS

被引：13
|
作者：
SHEN, DL [1 ]
MOISE, A [1 ]
PRITCHARD, HO [1 ]
机构：
[1] YORK UNIV,DEPT CHEM,DOWNSVIEW,ON M3J 1P3,CANADA
来源：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1995年 / 91卷 / 10期
关键词：
D O I：
10.1039/ft9959101425
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：
Ab initio molecular orbital calculations on the intramolecular rearrangements of the methylperoxyl and ethylperoxyl radicals are reported, together with transition-state structures and vibration frequencies for the ethylperoxyl reactions. Estimated equilibrium constants for the formation of two methylperoxyl isomers, CH(OH)(2) and CH2(OH)O, are also reported.
引用
收藏
页码：1425 / 1430
页数：6
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