Co-Ordination Ability Of Vinyl Imidazole(Vim), Imidazole(Im), Indazole(In), Ammonia(Nh3) And Dimethyl Sulphoxide (Dmso) Ligands In Ruthenium Complexes

Few essential electronic properties of potential anti-cancer complexes are examined using quantum mechanical calculations. The co-ordination ability of these ligands with the central Ru metal has been assessed. The ionization energies and HOMO-LUMO gaps are used to explain the coordinate bond formation between ligand and Ru. The variation of charges from natural population analysis(NPA) of the donor sites of ligands is fairly similar to the trends in the coordinate bond distances despite the presence of other ligands in these Ru complexes. Slight variation of coordinate bonds (Ru-donor site) has been found. In addition, CI dissociation energies from these complexes do not vary much and the trend of the energy values are similar to oxidation energies of these complexes. The NPA charges and HOMO-LUMO electron density mapping indicate that the electron density around Ru metal is increasing, which suggests that the migration of electron density is towards Ru.