Please wait a minute...
Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (12): 2524-2530    DOI: 10.3866/PKU.WHXB20091126
Article     
QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors
HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue
College of Physis Science and Technology, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China
Download:   PDF(434KB) Export: BibTeX | EndNote (RIS)      

Abstract  

The quantitative structure-activity relationship (QSAR) of undecyl imidazoline corrosion inhibitors for anti-corrosion behavior towards hydrogen sulfide and carbon dioxide was studied using density functional theory (DFT) and regression analysis methods. A stepwise regression analysis was used to determine the main independent factors that affected the activity of the compounds and a QSAR model was established. The stability and predictive ability of the model were examined by“leave-one-out”(LOO) cross-validation method. We found that the electron transfer parameter (△N), the electrostatic charge of non-hydrogen atoms in the imidazole ring (∑Qring) and the mean molecular polarizability (α) were the main independent factors that contributed to corrosion inhibition. The fitting correlation coefficient (R2) and the cross-validation coefficient (q2) values were 0.924 and 0.917, respectively. These values indicate that the model is of significant statistical quality and has an excellent predictive ability for corrosion inhibitors. Based on this established model, new molecules with high anti-corrosion properties for hydrogen sulfide and carbon dioxide were theoretically designed. This model may be used as a theoretical reference for the design of new corrosion inhibitors.



Key wordsCorrosion inhibition performance      Imidazoline derivative      Quantumchemistry parameter      Quantitative structure-vity relationship      Molecular design     
Received: 16 June 2009      Published: 29 September 2009
MSC2000:  O641  
  TG174.42  
Corresponding Authors: GUO Wen-Yue     E-mail: wyguo@hdpu.edu.cn
Cite this article:

HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue. QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors. Acta Physico-Chimica Sinica, 2009, 25(12): 2524-2530.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20091126     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2009/V25/I12/2524

[1] ZHANG Shao-Qing, HOU Jian-Hui. Rational Design Strategies for Polymer Donors for Applications in Non-Fullerene Organic Photovoltaic Cells[J]. Acta Physico-Chimica Sinica, 2017, 33(12): 2327-2338.
[2] SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong. HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Acta Physico-Chimica Sinica, 2013, 29(06): 1192-1200.
[3] LIU Xiao-Jun, LIN Tao, GAO Shao-Wei, MA Rui, ZHANG Jin-Yue, CAI Xin-Chen, YANG Lei, TENG Feng. TDDFT Investigation and Design for Fluorescent Molecules with Push-Pull Structures[J]. Acta Physico-Chimica Sinica, 2012, 28(06): 1337-1346.
[4] WANG Bin, DU Min, ZHANG Jing. Inhibition Performance of an Imidazoline Derivative as a Gas-Liquid Two-Phase Inhibitor for Q235 Steel against CO2 Corrosion[J]. Acta Physico-Chimica Sinica, 2011, 27(01): 120-126.
[5] ZHAN Wei-Shen, PAN Shi, LI Yuan-Zuo, CHEN Mao-Du. Molecular Design of D5 Analogues for Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica, 2010, 26(05): 1408-1416.
[6] QIAN Li;SHEN Yong;CHEN Jin-Can;ZHENG Kang-Cheng . 3D-QSAR Study of a Series of Indolo[1,2-b]quinazoline Derivatives with Antitumor Activity and their Molecular Design[J]. Acta Physico-Chimica Sinica, 2006, 22(11): 1372-1376.
[7] HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng. Structure-Activity Relationship and Molecular Design ofα-conotoxins[J]. Acta Physico-Chimica Sinica, 2005, 21(05): 474-478.
[8] Sun Ming, Li Wei-Zhong, Yu Ming, Wang Jin-Ling, Miao Fang-Ming, I Basnak, T A Hamor, R T Walker. A Quantum and Docking Study of Substituted Deoxyurdines[J]. Acta Physico-Chimica Sinica, 1999, 15(09): 834-837.