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

A.Mahsoune; K.Sadik; M.ElalaouiBelghiti; I.Bahadur; A.Aboulmouhajir

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

机译：对一些含1、3、4-噻二唑基团的大环聚醚化合物对铁表面缓蚀性能的理论理解

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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 evaluationlocates the most favourable site of protonation. 2-MCTH was found more reactive in vacuo andaqueous phase. Moreover, the Fe-(N9N10)-like interaction involving 2-MCTH is the strongest, as theinteraction with iron obeys the following order: 2-MCTH > 2-MCTH (NH+)2 > 1-MCTH > 1-MCTH(NH+)2 in accordance with electrochemical results.

机译：根据其平面度，整体和局部电子特性以及它们的粘附变形能力，研究了大环聚醚化合物：1-MCTH，2-MCTH及其质子化形式在酸性介质中的缓蚀性能。金属表面，通过使用DFT计算和动态蒙特卡洛模拟。质子亲和力评估位于最有利的质子化位置。发现2-MCTH在真空和水相中更具反应性。此外，涉及2-MCTH的Fe-（N9N10）样相互作用最强，因为与铁的相互作用遵循以下顺序：2-MCTH> 2-MCTH（NH +）2> 1-MCTH> 1-MCTH（NH +） 2根据电化学结果。

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《International Journal of Electrochemical Science》 |2018年第9期|共32页
作者
A.Mahsoune; K.Sadik; M.ElalaouiBelghiti; I.Bahadur; A.Aboulmouhajir;
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Toward a Theoretical Understanding of the Corrosion Inhibitive Performance on Iron Surface by Some Macrocyclic Polyether Compounds Containing 1, 3, 4-thiadiazole Entity

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