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Theoretical study on the structure of phosphonyl radicals

✍ Scribed by Mauricio Guerra

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 238 KB
Volume: 237
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00281-8

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✦ Synopsis

The experimental a(31p) hyperfine splitting (hfs) constants of the phosphonyl radicals Y21;O (Y = Me, OMe, NMe 2) are fairly well reproduced by ab initio calculations at the UMP2/DZP//TZP level of theory. The large increase observed experimentally in a(31p) with increasing electronegativity of the ot-substituents is mainly due to the electronic influence of the ot-substituents rather than to an increase in pyramidality at the radical centre as previously suggested. This finding confirms that in localized radicals it is incorrect to obtain structural information simply from the trend of the experimental isotropic hfs constants at the radical centre.

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