STRUCTURE OF A 5-MEMBERED RING CONTAINING A PHOSPHINYL RADICAL - ABINITIO PREDICTIONS AND SINGLE-CRYSTAL EPR STUDY

被引：3
|
作者：
GEOFFROY, M [1 ]
TERRON, G [1 ]
BERNARDINELLI, G [1 ]
机构：
[1] UNIV GENEVA,CRYSTALLOG LAB,CH-1211 GENEVA,SWITZERLAND
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 182卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(91)80208-F
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：
The geometry of the five-membered ring (1) containing a phosphinyl radical is studied by ab initio molecular orbital calculations. X-irradiation of a single crystal of 1,3-benzazaphosphole (2) generates the cyclic phosphinyl radical (3) whose EPR parameters are obtained and compared with those calculated for 1. Experimental and calculated results show that, in 3, the five-membered ring adopts a distorted "envelope" structure and that a rapid inversion motion occurs at room temperature.
引用
收藏
页码：242 / 248
页数：7
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