Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Phospha-AlkynesR-C≡P(R=H,CH3,NH2,OH, F and Cl)

Abstract

Results of ab initio SCF calculations on phospha-alkynes R-C≡P with R=H. CH3, NH2, OH. F and Cl are reported. The geometries were optimized by the force method with analytical gradient employing double zeta (DZ) basis sets. Various molecular and one-electron properties are calculated with double zeta plus polarization functions (DZ + P) and compared with experimental ones. The effect of substituents is analysed in terms of computed properties.