Etude des trois molecules H2PNH2, ClHPNH2, H2PNHCl au moyen d'une methode de pseudopotentiels

The three molecules H2PNH2, ClHPNH2 and H2PNHCl have been studied by a pseudo-potential method, with a minimal basis of quality mono-zeta, with 3d functions on the phosphorus atom. The geometry of each molecule was optimized and the phosphorus—nitrogen rotation barrier calculated. The results of the calculations confirm that the polarity of the phosphorus—nitrogen bond is P+N−. Three weak interactions appear: a partial coordinative bond between the nitrogen doublet and a 3d orbital of the phosphorus atom, hyperconjugation between the nitrogen doublet and the PH bonds, and participation of the 3d orbital of phosphorus in the PN bond.