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Where is the unpaired electron in the phosphoranyl radicals H3PS− and H3PSH?

✍ Scribed by Christopher J. Cramer

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 504 KB
Volume: 202
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85281-r

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✦ Synopsis

High-level, correlated electronic structure calculations on H,PS-and HsPSH indicate these two radicals to adopt trigonal bipyramidal geometries in which the unpaired electron is localized equatorially, although for the neutral species only the equatorially oriented mercaptan is stable to P-S bond homolysis. The two radicals are otherwise fairly similar in both structure and predicted isotropic hypefine splittings. Moreover. stereomutations on the H,PSH hypersurface are analogous to those predicted for H,POH.

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