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Title

Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory

Year: 1397
COI: JR_IJNC-5-1_001
Language: EnglishView: 257
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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

Abstract:

In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtained results substantiate that 2,3-dihydro-1H-phenothiazine-4(5aH)-one forms the strongest and the most stable complex with Cr3+ cation. In addition, this ligand demonstrates an eminent selectivity toward chromium (III) ions. In this regard, it can be used as an electroactive sensing material in developing a Cr3+ selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

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This Paper COI Code is JR_IJNC-5-1_001. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

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Jalali Sarvestani, Mohammad Reza and Ahmadi, Roya,1397,Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory,https://civilica.com/doc/792641

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Type of center: Azad University
Paper count: 4,119
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