Bond energy and electronic structure in M-bis-terpyridine complexes (, Co and Ru)

Abstract

Abstract We investigate the nature of bond energy and electronic structure of M-bis-terpyridine complexes (M = Os, Co and Ru) using Hartree–Fock and DFT calculations. The nature of bond energy is analyzed using a Morokuma–Kitaura decomposition. DFT results are compared with the Hartree–Fock leading to the conclusion that charge transfer and polarization effects are responsible for the bond energy of the complexes. Also we point out the fact that the electronic configuration of the metallic atom plays a dominant role in the charge transfer process.