Synthesis, Spectroscopic Analysis, Computational Studies, and Corrosion Inhibition Performance of 3‐{2‐[4‐(Dimethylamino)phenyl]‐2,3‐dihydro‐1 <i>H</i> ‐1,5‐benzodiazepine‐4‐yl}‐4‐hydroxy‐6‐methyl‐2 <i>H</i> ‐pyran‐2‐one for XC48 Carbon Steel in 0.5 M HCl

Abstract

Abstract 3‐{2‐[4‐(Dimethylamino)phenyl]‐2,3‐dihydro‐1 H ‐1,5‐benzodiazepin‐4‐yl}‐4‐hydroxy‐6‐methyl‐2 H ‐pyran‐2‐one (DMABD) was synthesized through a Schiff base reaction between dehydroacetic acid and orthophenylenediamine. The characterization of DMABD involved determining the melting point, mass spectrometry, and various techniques such as NMR, IR, and UV–visible spectroscopy. The corrosion inhibition properties of DMABD on XC48 steel in 0.5 M HCl were evaluated using electrochemical methods and weight loss measurements at temperatures ranging from 298 to 318 K. Surface analysis was performed using AFM, SEM, EDX, XRD, and contact angle measurements. The results demonstrated that DMABD achieved an inhibition efficiency of 93% at a concentration of 10 −3 M, functioning as a mixed‐type inhibitor according to the Langmuir isotherm model. Kinetic and thermodynamic parameters related to inhibition and metal dissolution were analyzed. Additionally, density functional theory (DFT) and molecular dynamics simulations (MD) were employed to assess quantum parameters and the interfacial arrangement of DMABD with Fe(110)/H 2 O.