Understanding the Inhibition of Mild Steel Corrosion by Dianiline Schiff Bases: a DFT Investigation

被引：7

作者：

Hachani, Salah Eddine ^{[1
]}

Necira, Zelikha ^{[1
]}

Mazouzi, Djamel Eddine ^{[1
]}

Nebbache, Nadia ^{[1
]}

机构：

[1] Univ Biskra, Lab Appl Chem LCA, Fac Sci, BP 145, Rp 07000, Biskra, Algeria

来源：

ACTA CHIMICA SLOVENICA | 2018年 / 65卷 / 01期

关键词：

Dianiline Schiff bases; corrosion; inhibition; mild steel; 1 M H2SO4; DFT; THEORETICAL EVALUATION; QUINOLINE DERIVATIVES; ACID; ADSORPTION; SIMULATION; MECHANISM; QSAR; HCL;

D O I：

10.17344/acsi.2017.3803

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum chemical calculations at DFT/B3LYP level of theory with 6-31G, 6-311G, and 6-311G(d,p) basis sets were done to correlate the inhibition of mild steel corrosion in 1 M H2SO4 by four dianiline Schiff bases namely N, N'-Bis(benzylidene)-4,4'-dianiline (DAA), N, N'-Bis (benzylidene)-4,4'-methylenedianiline (MDAA), N, N' Bis(benzylidene)-4,4'-sulphonyldianiline (SDAA) and N, N'-Bis(benzylidene)-4,4'-oxydianiline (ODAA) with their electronic and structural properties. Quantum chemical parameters such as the E-HOMO, E-LUMO, energy gap (Delta E), dipole moment (mu), global softness (sigma), and global hardness (eta) were calculated and discussed to provide valuable explanations for the reactivity and selectivity of the studied inhibitors. The results obtained showed a certain relationship to the experimental inhibition efficiency results earlier reported.

引用

页码：183 / 190

页数：8

共 38 条

[1] Adsorption of (4-amino-2-methyl-5-pyrimidinyl methylthio) acetic acid on mild steel from hydrochloric acid solution (HCl) - Part 1 [J].

Abiola, OK ;

Oforka, NC .

MATERIALS CHEMISTRY AND PHYSICS, 2004, 83 (2-3) :315-322

[2] Schiff's base of pyridyl substituted triazoles as new and effective corrosion inhibitors for mild steel in hydrochloric acid solution [J].

Ansari, K. R. ;

Quraishi, M. A. ;

Singh, Ambrish .

CORROSION SCIENCE, 2014, 79 :5-15

[3] The inhibitive effect of some bis-N,S-bidentate Schiff bases on corrosion behaviour of 304 stainless steel in hydrochloric acid solution [J].

Behpour, M. ;

Ghoreishi, S. M. ;

Soltani, N. ;

Salavati-Niasari, M. .

CORROSION SCIENCE, 2009, 51 (05) :1073-1082

[4]

Chitra S, 2010, INT J ELECTROCHEM SC, V5, P1675

[5] Correlating electronic structure with corrosion inhibition potentiality of some bis-benzimidazole derivatives for mild steel in hydrochloric acid: Combined experimental and theoretical studies [J].

Dutta, Alokdut ;

Saha, Sourav Kr. ;

Banerjee, Priyabrata ;

Sukul, Dipankar .

CORROSION SCIENCE, 2015, 98 :541-550

[6]

Ebenso EE, 2012, INT J ELECTROCHEM SC, V7, P5643

[7] Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium [J].

Ebenso, Eno E. ;

Isabirye, David A. ;

Eddy, Nnabuk O. .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2010, 11 (06) :2473-2498

[8] Ethanol Extract of Phyllanthus Amarus as a Green Inhibitor for the Corrosion of Mild Steel in H2SO4 [J].

Eddy, N. O. .

PORTUGALIAE ELECTROCHIMICA ACTA, 2009, 27 (05) :579-589

[9] DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (R=H; CH3; Cl) as corrosion inhibitors in hydrochloric acid [J].

El Adnani, Z. ;

Mcharfi, M. ;

Sfaira, M. ;

Benzakour, M. ;

Benjelloun, A. T. ;

Touhami, M. Ebn .

CORROSION SCIENCE, 2013, 68 :223-230

[10] Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl [J].

El Assyry, A. ;

Benali, B. ;

Lakhrissi, B. ;

El Faydy, M. ;

Touhami, M. Ebn ;

Touir, R. ;

Touil, M. .

RESEARCH ON CHEMICAL INTERMEDIATES, 2015, 41 (06) :3419-3431

← 1 2 3 4 →