Synergy between Experimental and Theoretical Investigations Reveals the Anti‑Corrosion Efficiency of Imine-Chalcones

Journal of the Brazilian Chemical Society

article

Carlos, Mariana P.¹  Xavier, Neubi F.¹  Silva, Antônio M. da¹  Neves, Marcelo A.²  Echevarria, Aurea¹  Bauerfeldt, Glauco F.¹ 

[1] Instituto de Química, Universidade Federal Rural do Rio de Janeiro;Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro

关键词: corrosion inhibitor;    chalcone;    acid corrosion;    iron surface;    electrochemical methods;    theoretical calculations;   

DOI  :  10.21577/0103-5053.20210063

学科分类：内科医学

来源: SciELO

【 摘 要 】

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,2 E )-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.

【 授权许可】

CC BY