Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl

被引：18
作者：
El Assyry, A. [1 ]
Benali, B. [1 ]
Lakhrissi, B. [2 ]
El Faydy, M. [2 ]
Touhami, M. Ebn [3 ]
Touir, R. [3 ]
Touil, M. [4 ]
机构：
[1] Univ Ibn Tofail, CNRST, Lab Optoelect & Physicochim Mat, Unite Associee,Dept Phys, Kenitra, Morocco
[2] Univ Ibn Tofail, Dept Chim, Lab Agroressources & Genie Proc, Kenitra, Morocco
[3] Univ Ibn Tofail, Dept Chim, Lab Mat Electrochim & Environm, Kenitra, Morocco
[4] Univ Ibn Tofail, Dept Chim, ESCTM, Kenitra, Morocco
来源：
RESEARCH ON CHEMICAL INTERMEDIATES | 2015年 / 41卷 / 06期
关键词：
Quinoxalinone derivatives; Corrosion inhibition; Mild steel; 1 M HCl; DFT calculations; CARBON-STEEL; BENZIMIDAZOLONE; HARDNESS; DENSITY;
D O I：
10.1007/s11164-013-1445-0
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The corrosion inhibition of mild steel in 1 M HCl by three substituted quinoxalinones, namely quinoxalin-2(1H)-one (Q1), 6-methylquinoxalin-2(1H)-one (Q2), and 6-nitroquinoxalin-2(1H)-one (Q3), was investigated using density functional approach B3LYP/6-31G* calculations. The calculated quantum chemical parameters are the highest occupied molecular orbital energy (E (HOMO)), lowest unoccupied molecular orbital energy (E (LUMO)), energy gap (Delta E), dipole moment (mu), electronegativity (chi), electron affinity (A), global hardness (eta), softness (sigma), ionization potential (I), fraction of electrons transferred (Delta N), global electrophilicity (omega), polarisability (alpha), and total energy. All calculations have been performed by considering DFT using the GAUSSIAN03 W suite of programs. The obtained parameters are calculated and discussed.
引用
收藏
页码：3419 / 3431
页数：13
相关论文
共 41 条
[1]   Thermodynamic study of mild steel corrosion in hydrochloric acid by new class synthesized quinoxaline derivatives: Part II [J].
Adardour, K. ;
Touir, R. ;
Elbakri, M. ;
Ramli, Y. ;
Touhami, M. Ebn ;
El Kafsaoui, H. ;
Mubengayi, C. Kalonji ;
Essassi, E. M. .
RESEARCH ON CHEMICAL INTERMEDIATES, 2013, 39 (09) :4175-4188
[2]  
Adardour K., 2012, PHARM CHEM, V4, P1485
[3]  
Adardour K., 2010, J. Mater. Environ. Sci., V1, P129
[4]  
[Anonymous], J MOL STRUCT THEOCHE
[5]  
Antonijevic MM, 2008, INT J ELECTROCHEM SC, V3, P1
[6]   Characterization and spectral study of 1,4-dimethylquinoxaline-2,3-dione potassium iodide complex [J].
Benali, B. ;
Lazar, Z. ;
Boucetta, A. ;
El Assyry, A. ;
Lakhrissi, B. ;
Massoui, M. ;
Jermoumi, C. ;
Negrier, P. ;
Leger, J. M. ;
Mondieig, D. .
SPECTROSCOPY LETTERS, 2008, 41 (02) :64-71
[7]   On electrochemical techniques for interface inhibitor research [J].
Cao, C .
CORROSION SCIENCE, 1996, 38 (12) :2073-2082
[8]  
Chermette H, 1999, J COMPUT CHEM, V20, P129, DOI 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO
[9]  
2-A
[10]  
Crame J.C., 2004, ESSENTIALS COMPUTATI, P271
12345