Abstract
AbstractAb initio molecular orbital theory is applied to the study of PO and PS bonding in the hypervalent phosphinic (H2POOH), phosphinothioic (H2POSH), and phosphinodithioic (H2PSSH) acid molecules. Intramolecular proton exchange reactions are followed using the intrinsic reaction coordinate and Self‐Consistent‐Field energy localized orbitals. The PO and PS 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 π 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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