This study targeted evaluating the anticorrosive and antioxidative characteristics of Dittrichia viscosa (ZS-OH) extract. ZS-OH was first extracted by deploying a soxhlet and characterized by chromatographic analysis (GC/MS). In addition, a quantitative assessment of the total phenolic (TPC) and flavonoids (FC) content of the ZS-OH extract, as well as phytochemical analyses, were carried out. Antioxidant testing was conducted using the bioassay: 2,2-diphenyl-1-picrylhydrazyl (DPPH). The ability of ZS-OH extract to stymie the corrosion of carbon steel in 1.0 M HCl was considered through potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). ZS-OH extract yield was 4.73 %, and GC-MS revealed 32 distinct chemicals. Neryl isovalerate (29.8 %), 1,10-di-epi-Cubenol (25.4 %), and 2,5-dimethoxy-p-cymene (11.6 %) made up the majority of the ZS-OH extract. The electrochemical results reveal that the ZS-OH extract acts as a mixed-type with an inhibition efficiency of up to 96.8 % at 500 ppm under 303 K. Surface analyses using SEM/EDS confirmed the formation of the protective layer of ZS-OH extract molecules on the C-S surface. The three major components are fully optimized in the DFT through the B3LYP functional and 6–311++G(d,p) basis sets. Molecular dynamics simulation data show the molecules of ZS-OH extract oriented beneficially on metal surfaces, providing a high surface coverage, and thus, a high inhibition performance.
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