title: On the Nature of the CP Bond in Phosphaalkynes.
abstract: In this work, we report results of calculations based on the density functional theory (B3LYP/6-311+G(2d,2p)) of different species containing a terminal cyaphide bond. The chosen species range from small molecules and anions (C⋮P(-), HC⋮P, tBuC⋮P, [(CF3)3BC⋮P)](-)) to large transition-metal containing complexes ([(dppe)2Ru(H)(C⋮P)], trans-[Pt(PMe3)2(Cl)(C⋮P)], trans-[Pt(PMe3)2(Cl)(CP)Pt(PMe3)2]). A comparative analysis of the description of the C⋮P bond obtained by different methodologies is presented. Topological analyses of the electron density in the framework of the theory of atoms in molecules (AIM) and of the electron localization function (ELF) are complemented with the results obtained by natural bond orbital analysis (NBO).
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e, Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Maria F
authors.initials: MF
authors.lastname: Lucas
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e, Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Maria C
authors.initials: MC
authors.lastname: Michelini
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e, Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e, Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Emilia
authors.initials: E
authors.lastname: Sicilia