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Journal of Chemistry
Volume 2013 (2013), Article ID 892052, 14 pages
http://dx.doi.org/10.1155/2013/892052
Research Article

Insights into the Intramolecular Properties of η6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations

Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa

Received 21 May 2013; Revised 23 July 2013; Accepted 23 July 2013

Academic Editor: James W. Gauld

Copyright © 2013 Adebayo A. Adeniyi and Peter A. Ajibade. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The factors that determine the stability and the effects of noncovalent interaction on the 6-arene ruthenium anticancer complexes are determined using DFT method. The intramolecular and intra-atomic properties were computed for two models of these half-sandwich ruthenium anticancer complexes and their respective hydrated forms. The results showed that the stability of these complexes depends largely on the network of hydrogen bonds (HB), strong nature of charge transfer, polarizability, and electrostatic energies that exist within the complexes. The hydrogen bonds strength was found to be related to the reported anticancer activities and the activation of the complexes by hydration. The metal–ligand bonds were found to be closed shell systems that are characterised by high positive Laplacian values of electron density. Two of the complexes are found to be predominantly characterised by LMCT while the other two are predominately characterised by MLCT.