Computational Study on Ruthenium(II) Complexes
and their Interactions with NA bases


Zdeněk Futera, Jaroslav V. Burda


Department of Chemical Physics and Optics

Charles University in Prague, Czech Republic


Structures = of ruthenium(II) piano-stool complexes [(arene)Ru(II)(en)X] (arene = benzen, p-cymene; en = ethylendiammine; X = Cl, H2O, NA basis) were computed and compared with experimental measured data reported by groups of P. J. Sadler and V. Brabec. DFT/B3LYP optimizations and MP2/6-31**G++ energy analysis were performed in both gas phase and COSMO regimes. Bonding energies of individual ligands and stabilization energy of whole complex were determined together with charge analyses. NA bases were bound in several positions and their energies were compared. Reaction profiles of hydratation reaction and water replacement by purine bases were examined in supermolecular approach. Both thermodynamical and kinetical descriptions of these processes were obtained. Changes of the average local ionization potential along the reaction coordinate were evaluated.