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Journal of Chemistry
Volume 2013, Article ID 892052, 14 pages
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.

Supplementary Material

Supplementary Tables: Table S1: The QTAIM properties of selected bonds in complex 1, 2, 3 and 4 that are associated with metal using 3-21G. Table S2: The correlation in the properties of the electron density critical point analysis of complexes 1, 2, 3 and 4. Table S3: Selected atomic properties derived through QTAIM analysis for complex 1, 2, 3 and 4 using 3-21G. Table S4: The correlation in the atomic properties of complexes 1, 2, 3 and 4. Table S5: The sum total of the computed atomic properties over all the atoms in complexes 1, 2, 3 and 4 from DGDVZP(Ru)|6-31+G(d,p) systems.

  1. Supplementary Tables