Where is the Unpaired Electron in the Phosphoranyl Radicals H3PS- and H3PSH?
Cramer, C. J.
Chem. Phys. Lett. 1993, 202, 297.
High-level, correlated electronic structure calculations on H3PS- and H3PSH 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 hyperfine splittings. Moreover, stereomutations on the H3PSH hypersurface are analogous to those predicted for H3POH.
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