Molecular Mechanics Based Study On Molecular And Atomic Orbital Of Nickelocene

The relative energy levels and magnitude of contribution of atomic orbitals in the formation of molecular orbital (MO) of nickelocene have been studied. The 3D modeling and geometry optimization of nickelocene have been done by CAChe software using molecular mechanics method with EHT option. The nine atomic orbitals which are involved in bonding are one 4s, three 4p and five 3d. The MOs involving d orbital have eigenvalues in the range 0.5462 – 0.2296 eV, i.e. in bonding range whereas 4s and 4p orbitals are in range 0.0713 – 4.2942 eV which antibonding range. The 2pz orbitals of ten carbon atoms of two C5H5¯ are involved in bonding with nine nickel orbitals. The coefficient of eigenvector of 2pz of carbon is in the range 0.3096 – 2.2112 eV.