Abstract
The paper represents the green synthesis and inhibitive performance of pyrimidine derivative, namely 4-(3-Methoxy-4-hydroxy-phenyl)-2-phenyl-1,4-dihydro-benzo[4,5]I midazo [1,2-a] pyrimidine-3-carboxylicacid ethyl ester (PD) over Q235 steel in 15% HCl under dynamic condition. The impact of KI addition is also examined on the inhibitive performance (?%). The result of EIS suggests the rise in R-ct with the rising amount of PD. PDP result reveals the mixed nature of PD inhibitive action. The solo PD performance value is 93% at 400 mg/L. However, addition of KI (0.5 mM) + PD (400 mg/L) results in the increment in performance value value to 97%. The Freundlich isotherm supports the best adsorption process of PD. Density functional theory (DFT) suggests that the neutral form of PD shows a better tendency to donate electrons toward metal atoms than the protonated one. Molecular dynamic simulation (MD) con-firmed that the adsorption geometry of PDH+ on iron surfaces exhibits more parallel orientation than PD. (c) 2022 Elsevier B.V. All rights reserved.