Abstract
The inhibitory action of three imine-chalcones on carbon steel corrosion in HCl was investigated by theoretical and experimental methods. Quantum descriptors were calculated at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)‑D3/def2-TZVPP level allowing the prediction of efficiency inhibition ranking. Electrochemical techniques and mass loss experiments were employed to determine inhibition efficiencies and related experimental parameters. Scanning electron microscopy was employed for metal surface analysis. The N-[(1Z,2E)-1,3-diphenylprop-2-in-1-ylidene]-1-phenethylamine (IM‑F) was pointed out as the most efficient inhibitor in this group, with 96% of corrosion inhibition. Moreover, theoretical results obtained from periodic calculations for the adsorption on the Fe(110) surface corroborated the highest efficacy of IM‑F.
Highlights
Corrosion of bland steel is a topic of great concern in many industries and motivates intense technical and scientific research.[1]
All optimized geometries acquired at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)-D3/def2‐TZVPP level for all stationary points suggested from the conformational analysis are reported in the Supplementary Information (SI) section
In this study the prediction of anticorrosive activity by imine-chalcones was performed by obtention of their geometries optimized, and vibrational frequencies calculated at the CPCM-B3LYP-D3/def2-TZVPP level
Summary
Corrosion of bland steel is a topic of great concern in many industries and motivates intense technical and scientific research.[1]. The corrosion inhibition of benzoquinoline chalcone derivative on carbon steel in 1.0 mol L-1 HCl media was evaluated by electrochemical impedance spectroscopy resulting in 92% at 400 ppm.[15] The anti-corrosive activity of amines is well reported in literature. In this study we reported the evaluation of the inhibitory action of three imine-chalcones IM‐A, IM‐B and IM‐F (Figure 1) on AISI 1020 carbon steel in 1.0 mol L-1 HCl, based on prediction by DFT calculations, including solvent effects, and experimental electrochemical methods, such as: electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PP), linear polarization resistance (LPR) and, gravimetric method of mass loss, surface method of scanning electron microscopy (SEM). Corrosion inhibition efficiencies have been evaluated from electrochemical, gravimetric, surface analysis and quantum chemical methods, allowing the understanding of the inhibitor mechanism at the molecular level
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