THEORETICAL INVESTIGATION OF AZAPHOSPHATRANE BASES

A series of azaphosphatrane molecules of the form ZP[NR(CH2)(2)]N-3, w here Z = H+, F+, Cl+, CH2, CH3+, NH, NH2+, O, or OH+ and R = CH3 or H, are compared with the parent base molecules with Z unoccupied. The pr oton affinities of the base molecules are determined and predictions o f their relative base strengths are made. The dramatic change in the P -N transannular distance upon addition of Z and the nature of the P-N bond are investigated for these molecules. In contrast to the apparent ly weak Van der Waals transannular P-N interactions in the parent base s, the cationic species are shown to have some dative bonding. The eff ect of solvent (DMSO) on the acid-base relationships is estimated with the aid of a simple self-consistent reaction field model.