Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3

The molecular structure of iridabenzene (C5H5Ir)(PH3)3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that ó(Ir-C2) bonds are formed from an sd1.18 hybrid on iridium atom π(Ir–C3) bond is formed from an sd5.21. Also, these calculations determined that strongest electron donation occurs from a lone pair orbital on the phosphorous atoms, LP(1)P to the antibonding acceptor σ*(Ir–C) orbitals.