Theoretical investigation of the transition metal complexes in aqua media to determine the most thermodynamically stable one

in this work, the thermodynamic stability of the first series of transition metals complexes was studied using theoretical studies, based on DFT by the lanl۲DZ/B۳LYP method and basis set. Optimized and frequency calculations of metals, ligands and complexes were separately performed. The energy/coordination number diagram has been drawn to find the most stable of the coordination number of each metal in its OX۲. After finding the most stable structure of each metal, the metal/energy diagram of the complexes was drawn to identify and investigate the stability of the metal in ۱-۶ coordination numbers. The results, well explained the most stable complex in the M۲+ oxidation number and the most stable complex in the first series of transition metal complexes. Using the results of calculations, in the M۲+ oxidation state, the most stable complexes for ML۱-۶ is Fe, Co, Sc, Cu, Co, and Co, respectively. Also, for complexes in m۲+, the most stable state in terms of the number of metal ligands was obtained as ScL۳, TiL۶, VL۵, CrL۴, MnL۲, FeL۲, CoL۶, NiL۳, CuL۵ and ZnL۵.

کلیدواژه ها:

Theoretical Study ، Gibbs free energy ، Complex ، Thermodynamic stability