Exploring the chemistry of divalent P(I) compounds: An insight from theory

Density functional theory calculations suggest the dibasic nature of a couple of carbene-phosphinidene adducts. Density Functional Theory (DFT) calculations were employed to explore the fascinating electronic and ligand properties of a range of carbene-phosphinidene adducts. All the molecules feature varying degrees of double bond character between the phosphorus and central carbon atom of the carbene moiety. Moreover, inspection of molecular orbitals reveals the presence of two lone pairs (σ- and π-symmetry) concentrated at the phosphorus atom in all adducts thereby indicating double donation ability of all the carbene-phosphinidene adducts. Both proton affinity and complexation energy calculations indicate the dibasic nature of the carbene-phosphinidene adducts considered in this study.