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Ab initio studies of H2PXYH molecules (X, Y = O, S)

✍ Scribed by Jerry A. Boatz; Mark S. Gordon

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 974 KB
Volume: 7
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540070308

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✦ Synopsis

Ab initio molecular orbital theory is applied to the study of P-0 and P-S bonding in the hypervalent phosphinic (HZPOOH), phosphinothioic (H2POSH), and phosphinodithioic (HZPSSH) acid molecules. Intramolecular proton exchange reactions are followed using the intrinsic reaction coordinate and Self-Consistent-Field energy localized orbitals. The P-0 and P-S bonds are characterized via force constants, phosphorus d orbital populations, and localized orbitals and are best described as either normal single bonds or dative bonds augmented by T back donation from the oxygen or sulfur lone pairs. The anions of these acids are also investigated, and they are found to contain only dative bonds to sulfur and oxygen.

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