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<p>A novel azo-linked heterocyclic inhibitor, (E)-2-((5-(4-(((2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl)methyl)amino)phenyl)-1,3,4-thiadiazol-2-yl)diazenyl)naphthalen-1-ol (BMTNTH), was synthesized and characterised for its structure by FT-IR, H-NMR and C-NMR spectroscopy. Potentiodynamic polarization studies showed an outstanding corrosion protection for mild steel in acidic medium with inhibition efficiency of 98.32% at 15 ppm and 50&#xa0;°C confirming its nature as mixed type inhibitor. The underlying mechanism was elucidated through the Density Functional Theory (DFT), Density of States (DOS), Adsorption Locator and Molecular Dynamics (MD) simulations. Quantum chemical calculations showed that the HOMO was − 0.31382 a.u., the LUMO was − 0.06478 a.u., and the energy gap was 0.24904 a.u., indicating that electron transfer was favourable. Adsorption simulations confirmed strong binding affinity to the metal surface with significant average adsorption heat of 282.38&#xa0;kcal&#xa0;mol<sup>−1</sup> while MD runs verified long-term structural stability of the film. These correlated experimental and theoretical insights render BMTNTH as a highly promising candidate for industrial acid corrosion mitigation.</p>

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Synthesis, characterization, and corrosion inhibition performance of a novel Azo–thiadiazole compound: a combined experimental and DFT study

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Mudeer Mubarak Merza,
  • Suraa Reaad Hammoudy,
  • Saja Nafea Mohsin,
  • Aseel Niema Hafith,
  • Hayder Naser Kamil,
  • Mustafa Ali

摘要

A novel azo-linked heterocyclic inhibitor, (E)-2-((5-(4-(((2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl)methyl)amino)phenyl)-1,3,4-thiadiazol-2-yl)diazenyl)naphthalen-1-ol (BMTNTH), was synthesized and characterised for its structure by FT-IR, H-NMR and C-NMR spectroscopy. Potentiodynamic polarization studies showed an outstanding corrosion protection for mild steel in acidic medium with inhibition efficiency of 98.32% at 15 ppm and 50 °C confirming its nature as mixed type inhibitor. The underlying mechanism was elucidated through the Density Functional Theory (DFT), Density of States (DOS), Adsorption Locator and Molecular Dynamics (MD) simulations. Quantum chemical calculations showed that the HOMO was − 0.31382 a.u., the LUMO was − 0.06478 a.u., and the energy gap was 0.24904 a.u., indicating that electron transfer was favourable. Adsorption simulations confirmed strong binding affinity to the metal surface with significant average adsorption heat of 282.38 kcal mol−1 while MD runs verified long-term structural stability of the film. These correlated experimental and theoretical insights render BMTNTH as a highly promising candidate for industrial acid corrosion mitigation.