Mohammad Reza Jalali Sarvestani - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-ReyBranch, Islamic Azad University, Tehran, Iran
Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of formation enthalpy and Gibbs free energy. The acquired results indicate that Cu2+ forms the most stable and strongest complex with 6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine. Hence, this substance can be utilized as an outstanding ionophore or a potential ligand in the determination of copper by ion selective electrodes and different extraction methods respectively. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine, Density Functional Theory, Complexation, Copper, Thermodynamic Parameters