1Department of Physics, College of Sciences, University of Kufa, Iraq
*Corresponding Author: Asmahan Asaad Muhmood, Department of Physics, College of Sciences, University of Kufa, Iraq, Email: Faeqa.jasim@uokufa.edu.iq
Online published on 11 July, 2019.
In the current study a ruthenium (II) metal complex [Ru(bpy)2(H2saltsc)]+(bpy= 2, 2’-bipyridine) 2saltsc=salicylaldehyde thiosemicarbazone) was investigated using DFT/B3LYP with different basis sets. The results showed that the geometric properties a good agreement with experimental data. Three metal complexes were designed and suggested as new isotopes of the ruthenium metal complex. The energy gab of the new ruthenium metal complexes were in the range 0.7034 to 0.7644 eV, this value makes the ruthenium metal complexes have applications lie in the semiconductor region. The calculations obtained that the compound A4 has a smaller energy gab and high molecular polarizability, also more active to interact with other molecules or species than the compounds A1, A2 and A3 according to the quantum chemical parameters. In addition, the highest fraction of electrons transferred is connected with the best inhibitor, while the least fraction is related to the inhibitor that has the least inhibition efficiency. In general, the results showed that the ruthenium metal complexes have high ability to interact with other species or molecules such as DNA and cells of cancer.
Ruthenium metal complex, DFT, Basis sets, HOMO, LUMO
