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

✍ Scribed by Michel Geoffroy; Gustavo Terron; Gerald Bernardinelli

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 480 KB
Volume: 182
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80208-f

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✦ Synopsis

The geometry of the tive-membered ring (1) containing a phosphinyl radical is studied by ab initio molecular orbital calculations. X-irradiation of a single crystal of 1,3benzazaphosphole (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 tive-membered ring adopts a distorted "envelope" structure and that a rapid inversion motion occurs at room temperature.

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