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This paper aims to investigate the corrosion inhibition ability of 4–(4-nitrophenyl) thiazol-2-amine (NPT) on the copper in 1 M HCl.

The corrosion inhibitory ability of NPT on the copper in 1 M HCl was studied by electrochemical impedance spectroscopy, scanning electron microscopy and atomic force microscopy. Theoretical calculations (molecular dynamics simulation, density functional theory and the nucleus independent chemical shift [NICS] as aromaticity indicator of the molecule) were also performed.

The corrosion inhibition efficacy of this compound was about 80%. Nyquist plots display a small arc contributed to the film or oxide layer resistance and a large loop associated with charge transfer resistance. The inhibitor adsorption was under Langmuir’s adsorption model. ΔG⁰_ads values point to the presence of physical and chemical adsorption. Results of quantum chemical calculations showed that NPT has better interaction with copper than NPTH⁺. NICS of NPT in benzene or thiazole rings was less negative compared to NICS of NPTH⁺. Thus NPT shows less aromaticity compared with NPTH⁺, showing NPT can have better interaction with copper than NPTH⁺. NPT had more negative E_int value and more interactions with the Cu relative to NPTH⁺, this result was in agreement with the results of quantum chemical calculations.

NPT is an efficient corrosion inhibitor for copper in HCl. Theoretical calculations showed that NPT can have better interaction with copper than NPTH⁺. The results of the theoretical studies were in good agreement with the experimental studies.