Magnitude of contribution of AOs and contribution of electron in each occupied molecular
orbital of cobaltocene and nickelocene based on eigenvalues, eigenvectors and population
analysis have been studied. The 3D structure of both cobaltocene and nickelocene were drawn
on workspace software associated with CAChe and their geometries were optimized with DFT
method. The evaluation of eigenvalues, eigenvector and other parameters were done by using
molecular mechanics with EHT option. The study has concluded that the first eight MOs in
cobaltocene and nickelocene have contribution from 2pz orbitals of carbon of C5H5¯ and 3d
orbitals of metal. The total involvement in respect of bonding between C5H5¯ and the metal
orbitals as derived from coefficient value is 22.346 in cobaltocene and 23.5716 in nickelocene.
The population analysis shows that only 2pz orbitals of carbon of C5H5¯ and 3d orbitals of metal
provide electrons to MOs of cobaltocene and nickelocene.
