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
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 1
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).
Authors and Affiliations
Mohammad Reza Jalali Sarvestani; Roya Ahmadi
Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method
In this study, trans-3-butadiene monomer derivatives with different carbon nanoparticles of the same mass (mass mass) under different temperature conditions were studied using density functional theory. For this purpose,...
A simple method for the recovery of selenium from copper anode slime sample using alkaline roasting process
The recovery of selenium from Iranian sar-cheshmeh copper anode slime has been investigated. Copper anode slimes are containing varying precious metals, such as: gold, silver, selenium and tellurium. They are being extra...
Effects of Calcination Temperature on the Synthesis, Chemical Structure, and Magnetic Properties of Nano Crystallites Zinc Ferrite Prepared by Combination of Sol-Gel Auto-Combustion and Ultrasonic Irradiation Techniques
Nanocomposite zinc ferrites were synthesized using glycine-nitrates by sol–gel auto-combustion technique. The influence of calcination temperatures varying from 400 to 900°C on structural and magnetic properties of spine...
The thermodynamic parameters derived material [1,5-b] tetrazolo [1,2,4] Terry inflorescences (TTA) with boron nitride nano- cages in different conditions of temperature , density functional theory method.
In this study the reaction of the derivative , material [1,5-b] tetrazolo [1,2,4] Terry inflorescences (TTA) with boron nitride nano- cages in different conditions of temperature , density functional theory methods wer...
Computational Computation of the Efferene Structure on the Para phenylene diamine
In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a sing...