Effect of hydroxyl group position on adsorption behavior and corrosion inhibition of hydroxybenzaldehyde Schiff bases: Electrochemical and quantum calculations

被引:99
|
作者
Danaee, I. [1 ]
Ghasemi, O. [1 ]
Rashed, G. R. [1 ]
Avei, M. Rashvand [2 ]
Maddahy, M. H. [1 ]
机构
[1] Petr Univ Technol, Abadan Fac Petr Engn, Abadan, Iran
[2] KN Toosi Univ Technol, Dept Chem, Tehran, Iran
关键词
Inhibition; Schiff base; AFM; Density functional theory (DFT); Ab initio calculation; HYDROCHLORIC-ACID SOLUTION; SET MODEL CHEMISTRY; MILD-STEEL; CHEMICAL CALCULATIONS; ELECTRONIC-STRUCTURE; MOLECULAR-STRUCTURE; TOTAL ENERGIES; CARBON-STEEL; EFFICIENCY; MECHANISM;
D O I
10.1016/j.molstruc.2012.11.013
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The corrosion inhibition and adsorption of N,N'-bis(n-hydroxybenzaldehyde)-1,3-propandiimine (n-HBP) Schiff bases has been investigated on steel electrode in 1 M HCl by using electrochemical techniques. The experimental results suggest that the highest inhibition efficiency was obtained for 3-HBP. Polarization curves reveal that all studied inhibitors are mixed type. Density functional theory (DFT) at the B3LYP/6-31G(d,p) and B3LYP/3-21G basis set levels and ab initio calculations using HF/6-31G(d,p) and HF/3-21G methods were performed on three Schiff bases. By studying the effects of hydroxyl groups in ortho-, meta-, para- positions, the best one as inhibitor was found to be meta-position of OH in Schiff base (i.e., 3-HBP). The order of inhibition efficiency obtained was corresponded with the order of most of the calculated quantum chemical parameters. Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the Schiff bases studied. The results showed that %IE of the Schiff bases was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the Schiff base studied was found to be close to their experimental corrosion inhibition efficiencies. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:247 / 259
页数:13
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