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

页码：242 / 248

页数：7

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