OICC Press International Journal of Industrial Chemistry 2228-5547 17 1 2026 03 31 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 10.57647/ijic.2026.1701.04 EN Nadia Tafazoli Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran; Research Center for New Technologies in Chemistry and Related Sciences, YI.C., Islamic Azad University, Tehran, Iran Ashraf sadat Shahvelayati Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran; Research Center for New Technologies in Chemistry and Related Sciences, YI.C., Islamic Azad University, Tehran, Iran Leila Hajiaghababaei Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran Jamshid Najafpour Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran; Research Center for New Technologies in Chemistry and Related Sciences, YI.C., Islamic Azad University, Tehran, Iran Roya Ahmadi Department of Chemistry, YI.C., Islamic Azad University, Tehran, Iran; Research Center for New Technologies in Chemistry and Related Sciences, YI.C., Islamic Azad University, Tehran, Iran Journal Article 2026 03 31 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).