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Electronic Structure of Ni(0) Complexes Containing Ligands with Cumulative Double Bonds
 Barcs, B. ; Kollár, L. ; Ponec, Robert ; Kégl, T.
In our previous study the electronic structure of the Ni(0) complex Ni(PH3)2(η2-CO2) (Figure 1) was elucidated within the framework of density functional theory by means of using domain-averaged Fermi hole (DAFH), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), charge decomposition analysis (CDA), and natural bond orbital (NBO) methods 8. It was shown, that the carbon dioxide ligand exhibits an unusual coordination behavior due to the highly polarized nature of the O=C bond. According to QTAIM and ELF analyses neither bond path nor V(C,O1) basin was found between Ni and O1. The back-donation from metal to carbon dioxide ligand is influenced by a direct charge transfer from phosphorus to carbon as it was revealed by DAFH and NBO studies.
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