Table of Contents
Journal of Quantum Chemistry
Volume 2014 (2014), Article ID 149380, 8 pages
Research Article

Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O

School of Chemical Sciences, Central University of Gujarat, Sector 30, Gandhinagar, Gujarat 382030, India

Received 29 November 2013; Revised 24 February 2014; Accepted 11 March 2014; Published 19 May 2014

Academic Editor: Yinghong Sheng

Copyright © 2014 Mohsin Yousuf Lone and Prakash Chandra Jha. 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.


On the basis of density functional theoretical approach, we have assessed the ground state geometries and absorption spectra of recently synthesized monometallic ruthenium (II) complex of composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O where bpy = 2,2′-bypyridine and H3Imbzim = 4,5-bis(benzimidazol-2-yl)imidazole. The all different kinds of charge transfers such as ligand-ligand, and metal-ligand have been quantified, compared, and contrasted with the experimental results. In addition, the effect of solvent on excitation energies has been evaluated. In spite of some digital discrepancies in calculated and observed geometries, as well as in absorption spectra, the density functional theory (DFT) seems to explain the main features of this complex.