Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes.

The computational properties of the η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes and their respective hydrated complexes are computed using DFT method and the quantum theory of atoms in a molecule (QTAIM) analysis. The interatomic properties that are crucial in understanding the noncovalent interactions and the stability of these complexes are considered. We observed that high polarization, charge transfer (CT) and strong networks of intramolecular hydrogen bond (HB) interactions significant influenced the stability of these complexes. The trifluorotoluene and the hydrated models are characterized with higher CT, polarizability, synergistic effect of ligand fragments, stronger and higher HB interactions that support their reported experimental anticancer activities and the mechanism of their activation by hydrolysis. The complexes are predominantly characterized with metal to ligand CT.