Three‐electron bonds. III. Phosphorus and chlorine σ* radical cations
Author:
- 7 September 1983
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 4 (3) , 404-409
Abstract
The radical cations H3PPH, H3PSH, H3PClH+·, and HClClH+· have been studied by ab initio molecular‐orbital theory. An increasing tendency to adopt trigonal bipyramidal (TBP) gemoetries is observed for the phosphorus radicals with sulfur and chlorine ligands. The three‐electron bond dissociation energies are calculated to be between 7 and 31 kcal mol−1. The dependence of these bond energies on the ionization potentials for the neutral hydrides is illustrated, and the deformation of phosphorus σ* radicals towards TBP structures is discussed.Keywords
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