DFT Study of the Lithostat Interaction with Li+, Na+, K+, Cu+, Ca2+, Mg2+, Zn2+, and Fe2+; Complexation Modes, Lumo-Homo Orbitals Energies, and Metal Ion Affinities

In this paper we have studied more stable complexes of Lithostat drug with mono and divalent cations by using of Gaussian 98 package and also a report of them stability evaluation by calculating metals retain charge, metal ion affinity (MIA), absolute energy and homo and lumo orbitals energies. As to the results, there was direct correlation between metal retain charges and complex stability; the metals with easier charge transfer, have low retain charges and so the result go to the more stable complexes. As an overall conclusion, the calculations showed stability of Cu+>Li+>Na+>K+ for monovalent ion complexes and Fe2+>Zn2+>Mg2+>Ca2+ for divalent cations

کلیدواژه ها:

Mono and divalent cations ، Metal ion affinity ، Lithostat ، Metal complexation ، Charge transfer