Structure of a five-membered ring containing a phosphinyl radical: ab initio predictions and single-crystal EPR study

Geoffroy, Michel; Terron, Gustavo; Bernardinelli, Gérald Hugues

doi:10.1016/0009-2614(91)80208-F

Scientific article

English

Structure of a five-membered ring containing a phosphinyl radical: ab initio predictions and single-crystal EPR study

ContributorsGeoffroy, Michel; Terron, Gustavo; Bernardinelli, Gérald Hugues

Published inChemical physics letters, vol. 182, no. 3-4, p. 242-248

Publication date1991

Abstract

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.

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Groupe Geoffroy

Citation (ISO format)

GEOFFROY, Michel, TERRON, Gustavo, BERNARDINELLI, Gérald Hugues. Structure of a five-membered ring containing a phosphinyl radical: ab initio predictions and single-crystal EPR study. In: Chemical physics letters, 1991, vol. 182, n° 3-4, p. 242–248. doi: 10.1016/0009-2614(91)80208-F

Identifiers

PID : unige:3037
DOI : 10.1016/0009-2614(91)80208-F

Journal ISSN0009-2614

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Structure of a five-membered ring containing a phosphinyl radical: ab initio predictions and single-crystal EPR study

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