10.57647/ijic.2026.1701.04

A Combined Theoretical and Experimental Approach to Developing a Nickel-Selective Carbon Paste Electrode Using 2-benzamido-4-methylthiazol-5-yl Acetate as a Novel Ionophore

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  • Nadia Tafazoli1,2,
  • Ashraf sadat Shahvelayati1,2,
  • Leila Hajiaghababaei1,
  • Jamshid Najafpour1,2,
  • Roya Ahmadi1,2,
  1. Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran
  2. Research Center for New Technologies in Chemistry and Related Sciences, YI.C., Islamic Azad University, Tehran, Iran

Received: 2026-01-09

Revised: 2026-02-25

Accepted: 2026-03-04

Published in Issue 2026-03-31

Copyright (c) 2026 Nadia Tafazoli, Ashraf sadat Shahvelayati, Leila Hajiaghababaei, Jamshid Najafpour, Roya Ahmadi (Author)

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Tafazoli, N., Shahvelayati, A. sadat, Hajiaghababaei, L., Najafpour, J., & Ahmadi, R. (2026). A Combined Theoretical and Experimental Approach to Developing a Nickel-Selective Carbon Paste Electrode Using 2-benzamido-4-methylthiazol-5-yl Acetate as a Novel Ionophore. International Journal of Industrial Chemistry, 17(1). https://doi.org/10.57647/ijic.2026.1701.04
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Abstract

2-benzamido-4-methylthiazol-5-yl acetate )BTA) were synthesized via an innovative synthetic route and were used for the first time, as highly selective ionophores for the development of novel potentiometric Ni2+ selective carbon paste electrode (CPE). First, the molecular mechanic-based MMFF94 technique was used to determine the most stable ligand BTA’s conformer and its isosteric complexes with some cations. The reaction’s Gibbs free energy results indicated the acceptable thermodynamic complexation reactivity of the ligand and Ni2+. These results were obtained by calculating the B3LYP/6-31G(d,p), 6-31G(d,p) basis set for heavy metals substituted by LanL2DZ. The best sensor response in the case of Ni2+ selective CPE was obtained by 7% ionophore, 72% graphite powder, and 21% paraffin oil. The Ni2+ selective CPE showed a Nernstian slope of 28.4 mV/decade within the concentration range of 1.0 × 10-8 - 1.0 × 10-1 mol L-1. The electrode has short response time of 4 s and can be applied as indicator electrodes in the potentiometric titration of Ni2+ with ethylenediaminetetraacetic acid (EDTA).

Keywords

  • 2-benzamido-4-methylthiazol-5-yl,
  • Carbon paste electrode,
  • Density functional theory (DFT),
  • Molecular mechanics,
  • Nickel measurement,
  • Potentiometry
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