Toward a Theoretical Understanding of the Corrosion Inhibitive Performance on Iron Surface by Some Macrocyclic Polyether Compounds Containing 1, 3, 4-thiadiazole Entity

被引:24
|
作者
Mahsoune, A. [1 ]
Sadik, K. [1 ]
Belghiti, M. Elalaoui [1 ]
Bahadur, I [3 ,4 ]
Aboulmouhajir, A. [1 ,2 ]
机构
[1] Chouaib Doukkali Univ, Sci Fac, Team Mol Modelling & Spect, El Jadida, Morocco
[2] Hassan II Univ, Sci Fac Ain Chock, Team Extract Spect & Valorizat, Organ Synth Extract & Valorizat Lab, Casablanca, Morocco
[3] North West Univ, Fac Nat & Agr Sci, Sch Phys & Chem Sci, Dept Chem, Mafikeng Campus,Private Bag X2046, ZA-2735 Mmabatho, South Africa
[4] North West Univ, Fac Nat & Agr Sci, Mat Sci Innovat & Modelling MaS Focus Area, Mafikeng Campus,Private Bag X2046, ZA-2735 Mmabatho, South Africa
来源
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE | 2018年 / 13卷 / 09期
关键词
Acid solution; Iron surface; DFT calculations; Dynamic Monte Carlo calculations; Corrosion inhibitive performance; MONTE-CARLO-SIMULATION; MILD-STEEL CORROSION; SULFURIC-ACID MEDIUM; CARBON-STEEL; HOMO-LUMO; BENZIMIDAZOLE DERIVATIVES; MOLECULAR DOCKING; FUKUI FUNCTIONS; NBO ANALYSIS; FT-IR;
D O I
10.20964/2018.09.13
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
The corrosion inhibitive performance, in acidic medium, of macrocyclic polyether compounds: 1-MCTH, 2-MCTH and their protonated forms, was studied on the basis of their degree of planarity, global and local electronic proprieties as well as their deformation capacity to adhere the metal surface, by using DFT calculations and Dynamic Monte Carlo simulations. The proton affinity evaluation locates the most favourable site of protonation. 2-MCTH was found more reactive in vacuo and aqueous phase. Moreover, the Fe-(N9N10)-like interaction involving 2-MCTH is the strongest, as the interaction with iron obeys the following order: 2-MCTH > 2-MCTH (NH+)(2) > 1-MCTH > 1-MCTH(NH+)(2) in accordance with electrochemical results.
引用
收藏
页码:8396 / 8427
页数:32
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