Investigating the Complexation of a recently synthesized phenothiazine with Different Metals by Density Functional Theory
Publish place: International Journal of New Chemistry، Vol: 4، Issue: 4
Publish Year: 1396
نوع سند: مقاله ژورنالی
زبان: English
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JR_IJNC-4-4_001
تاریخ نمایه سازی: 20 آبان 1397
Abstract:
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).
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Authors
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