A quasi-relativistic density functional study of structural and electronic properties of the bis-ketene cis-[Pt{η3-C3H5}{η1-C(PPh3)CO}2]+

Quasi-relativistic density functional calculations have been used to look into the molecular and electronic properties of cis-[Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4. Numerical experiments have been run for both isomers compatible with IR and NMR outcomes. Binding energies and computed CCO stretching frequencies are very similar for both species, thus indicating their possible coexistence in solution. The comparison with homogeneous theoretical data pertaining to cis/trans-[Pt(η3-C3H5)2] and trans-[PtCl2{η1-C(PPh3)(CO)}2] provides a rationale of the [Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4 low stability.