|
|
|
| Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry |
SUN Dan, LI Wei( ), WEI Runzhi, WANG Sheng, HAN Jiaxing, LIU Zheng() |
| Guangxi Key Laboratory of Electrochemical and Magneto-chemical Functional Materials, College of Chemical and Biological Engineering, Guilin University of Technology, Guilin 541004, China |
|
|
|
|
Abstract A large number of organic corrosion inhibitors have been developed for the corrosion control of carbon steels, among others, the double Schiff base exhibits excellent prospect as a highly effective corrosion inhibitor，due to that multiple active sites can be introduced onto chains of its molecular. Based on years of experience in the synthesis of Schiff base corrosion inhibitors, this study adopted density functional theory (DFT) in quantum chemistry with the help of Gaussian09 software to computationally simulate the structural parameters of molecular for 6 kinds of 2-aminofluorene inhibitor, meanwhile, the active sites of interaction between the inhibitor and iron were analyzed, the corrosion inhibition mechanism was discussed, and finally a quantitative model of structural parameters of the molecular and the corrosion inhibition efficiency of the relevant inhibitors was constructed. This provides useful information for the synthesis of new corrosion inhibitors.
|
|
Received: 17 May 2020
|
|
|
| Fund: Natural Science Foundation of Guangxi(2018GXNSFBA281114);Special Funds for Special Experts in Guangxi(N02401007012) |
|
Corresponding Authors:
LI Wei,LIU Zheng
E-mail: 448249722@qq.com;lisa4.6@163.com
|
About author: LIU Zheng, E-mail: lisa4.6@163.com
LI Wei, E-mail: 448249722@qq.com
|
| 1 |
Sığırcık G. Investigation of 2,2′-diaminodiethyl disulfide for mild steel protection in acid solution [J]. J. Mol. Struct., 2020, 1212: 128120
|
| 2 |
Rbaa M, FBenhiba F, Abousalem A S, et al. Sample synthesis, characterization, experimental and theoretical study of the inhibitory power of new 8-hydroxyquinoline derivatives for mild steel in 1.0 M HCl [J]. J. Mol. Struct., 2020, 1213: 128155
|
| 3 |
Liu H. Research progress of Schiff base inhibitors [J]. Corros. Sci. Prot. Technol., 2019, 31: 449
|
|
刘红. 席夫碱缓蚀剂的研究进展 [J]. 腐蚀科学与防护技术, 2019, 31: 449
|
| 4 |
Pearson R G. Hard and soft acids and bases [J]. J. Am. Chem. Soc., 1963, 85: 3533
|
| 5 |
Lgaz H, Bhat K S, Salghi R, et al. Insights into corrosion inhibition behavior of three chalcone derivatives for mild steel in hydrochloric acid solution [J]. J. Mol. Liquids, 2017, 238: 71
|
| 6 |
Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory [J]. Chem. Rev., 2003, 103: 1793
|
| 7 |
Issaadi S, Douadi T, Zouaoui A, et al. Novel thiophene symmetrical Schiff base compounds as corrosion inhibitor for mild steel in acidic media [J]. Corros. Sci., 2011, 53: 1484
|
| 8 |
Yesudass S, Olasunkanmi L O, Bahadur I, et al. Experimental and theoretical studies on some selected ionic liquids with different cations/anions as corrosion inhibitors for mild steel in acidic medium [J]. J. Taiwan Inst. Chem. Eng., 2016, 64: 252
|
| 9 |
Peme T, Olasunkanmi L O, Bahadur I, et al. Adsorption and corrosion inhibition studies of some selected dyes as corrosion inhibitors for mild steel in acidic medium: Gravimetric, electrochemical, quantum chemical studies and synergistic effect with iodide ions [J]. Molecules, 2015, 20: 16004
|
| 10 |
Bai Y X, Qin C R, Song X Y, et al. Teaching exploration of spectrum analysis course based on gaussian quantum chemistry calculation [J]. Light Ind. Sci. Technoly., 2019, 35(12): 32
|
|
白云霞, 覃程荣, 宋雪萍等. 基于Gaussian量子化学计算的波谱分析课程教学探索 [J]. 轻工科技, 2019, 35(12): 32
|
| 11 |
El-Sukkary M M A, Aiad I, Deeb A, et al. The preparation and characterization of some novel quaternary iminium salts based on Schiff-base as a corrosion inhibitor [J]. Petrol. Sci. Technol., 2010, 28: 1158
|
| 12 |
Miodek A, Regan E M, Bhalla N, et al. Optimisation and characterisation of anti-fouling ternary SAM layers for impedance-based aptasensors [J]. Sensors, 2015, 15: 25015
|
| 13 |
Stetter J R, Penrose W R, Yao S. Sensors, chemicalsensors, electrochemicalsensors, and ECS [J]. J. Electrochem. Soc., 2003, 150: 11
|
| 14 |
Ansari K R, Quraishi M A, Singh A. Schiff’s base of pyridyl substituted triazoles as new and effective corrosion inhibitors for mild steel in hydrochloric acid solution [J]. Corros. Sci., 2014, 79: 5
|
| 15 |
BENHmamou D, Zarrouk A, Salghi R, et al. Experimental and theoretical studies of the adsorption and corrosion inhibition of 6-phenylpyridazine-3-(2H)-thione on Carbon Steel in 2.0 M H3PO4 solution [J]. Int. J. Electrochem. Sci., 2014, 9: 120
|
| 16 |
He Y, Zhou Y Q, Yang R R, et al. Synthesis and performance evaluation of a new type of Schiff base corrosion inhibitor with multiple reaction centers for P110 steel [J]. Mod. Chem. Ind., 2016, 36(3): 62
|
|
何毅, 周艳秋, 杨冉冉等. 多吸附位点席夫碱缓蚀剂的合成及缓蚀效果 [J]. 现代化工, 2016, 36(3): 62
|
| 17 |
Döner A, Solmaz R, Özcan M, et al. Experimental and theoretical studies of thiazoles as corrosion inhibitors for mild steel in sulphuric acid solution [J]. Corros. Sci., 2011, 53: 2902
|
| 18 |
Rodríguez-Gómez F J, Valdelamar M P, Vazquez A E, et al. Mycophenolic acid as a corrosion inhibitor of carbon steel in 3%wt.NaCl solution. An experimental and theoretical study [J]. J. Mol. Struct., 2019, 1183: 168
|
| 19 |
El Assyry A, Benali B, Lakhrissi B, et al. Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl [J]. Res. Chem. Intermed., 2015, 41: 3419
|
| 20 |
Ramaganthan B, Gopiraman M, Olasunkanmi L O, et al. Synthesized photo-cross-linking chalcones as novel corrosion inhibitors for mild steel in acidic medium: experimental, quantum chemical and Monte Carlo simulation studies [J]. RSC Adv., 2015, 5: 76675
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
| |
Shared |
|
|
|
|
| |
Discussed |
|
|
|
|
