An ab initio calculation of the geometries and electronic structures of phospha-alkyne cations: R—CP+(R = H, CH3, NH2, OH and F)

Abstract

Results of ab initio SCF and CI calculations on phospha-alkyne cations HCP⁺, CH₃CP⁺, NH₂CP⁺, OHCP⁺ and FCP⁺ are reported. The geometries of the two lower-lying states of each species were optimized and the vibrational frequencies were calculated and these were compared with available experimental values. The electronically excited energies of these cationic species have also been calculated. The effect of substituents has been analysed in terms of computed properties.