AN ABINITIO MOLECULAR-ORBITAL STUDY OF THE METHYLTHIO AND MERCAPTOMETHYL RADICALS

被引：0
|
作者：
NG, CY
CHIU, SW
LI, WK
机构：
[1] CHINESE UNIV HONG KONG,DEPT CHEM,SHA TIN,HONG KONG
[2] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
[3] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,AMES,IA 50011
[4] UNIV ILLINOIS,CTR BIOTECHNOL,URBANA,IL 61801
[5] UNIV ILLINOIS,NATL CTR SUPERCOMP APPLICAT,CHAMPAIGN,IL 61820
来源：
JOURNAL OF CHEMICAL RESEARCH-S | 1992年 / 07期
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
By applying ab initio MO calculations the methylthio radical (I) is predicted to be more stable than its isomer the mercaptomethyl radical (II); in addition, the transition structures for the hydrogen scrambling in I, the inversion and internal rotation in II, and the rearrangement of II to I via a 1,2-hydrogen shift have also been determined and characterized.
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页码：230 / 231
页数：2
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