Document Type : Research Paper
Department of Chemistry, Ardabil Branch, Islamic Azad University, P.O. Box 56157-31567, Ardabil, Iran
Faculty of Sciences, Science and Research Branch, Islamic Azad University, P.O. Box 14778-93855, Tehran, Iran
Department of Chemistry, Imam Khomaini International University,P.O. Box 34148-96818 Qazvin, Iran
Building Chemical Engineering, Setoodehbana Company, P.O. Box13187-63795, Tehran, Iran
A novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. The structures of [Co(pydc)(Phen)(H2O)](pydcH2).4H2O receptors, and their complexes were optimized using DFT method at the B3LYP/3-21G** level. The highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO) energies have been derived at the same level of theory. All the calculations were performed using the GAUSSIAN 03 program. The optimized geometries and frequencies of the stationary point are calculated at the B3LYPlevel of theory. The large HOMO-LUMO energy gap, both in neutral and anionic form, further provide evidence of their stability.Complex structure of the protein withamino acid groups is shown. All chemicals purchased were of reagent grade or better and were used without further purification.