Quantum chemical and molecular dynamics studies of imidazoline derivatives as corrosion inhibitor and quantitative structure-activity relationship (QSAR) analysis using the support vector machine (SVM) method
文献类型：期刊论文
| 作者 | Han LaiLi5; Du, Lei1; Zhao, Hongxia4; Hu, Haixiang2; Zhang, Xiuhui4; Ji, Lin5; Yang, Huan2; Li, Xiaochun2 ; Shi, Shumin3; Li, Ruijing3
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| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
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| 出版日期 | 2014 |
| 卷号 | 13期号:2页码:- |
| 关键词 | Imidazoline weight-loss method quantum chemical calculation molecular dynamics simulation quantitative structure-activity relationship |
| ISSN号 | 0219-6336 |
| DOI | 10.1142/S0219633614500126 |
| 英文摘要 | The inhibition performance of 10 imidazoline molecules with number of carbon from 15 to 21 of hydrocarbon straight-chain was studied by weight-loss method and theoretical approaches. The main purpose was to build a quantitative structure-activity relationship (QSAR) between the structural properties and the inhibition efficiencies, and then to predict efficiencies of new corrosion inhibitors. The quantum chemical calculation suggested that the active region of imidazoline molecules was located on the imidazoline ring and hydrophilic group, and active sites were concentrated on the nitrogen atoms of the molecules and carbon atoms of hydrophilic group. A model in accordance with the real experimental solution was built in the molecular dynamics, and the equilibrium configuration indicated that the imidazoline molecules were adsorbed on Fe(110) surface in parallel manner. Descriptors for QSAR model building were selected by principal component analysis (PCA) and the model was built by the support vector machine (SVM) approach, which shows good performance since the value of correlation coefficient (R) was 0.99 and the root mean square error (RMSE) was 0.94. Additionally, six new imidazoline molecules were theoretically designed and the inhibition efficiencies of three molecules were predicted to be more than 86% by the established QSAR model. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000334735600004 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/3577]  |
| 专题 | 岩土力学所知识全产出_期刊论文 国家重点实验室知识产出_期刊论文 |
| 作者单位 | 1.China Petr Engn Co Ltd Southwest Co; 2.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn ; 3.Beijing Inst Technol, Sch Comp Sci & Technol 4.Beijing Inst Technol, Sch Chem, Key Lab Cluster Sci, Minist Educ China; 5.Capital Normal Univ, Dept Chem ; |
| 推荐引用方式 GB/T 7714 | Han LaiLi,Du, Lei,Zhao, Hongxia,et al. Quantum chemical and molecular dynamics studies of imidazoline derivatives as corrosion inhibitor and quantitative structure-activity relationship (QSAR) analysis using the support vector machine (SVM) method[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2014,13(2):-. |
| APA | Han LaiLi.,Du, Lei.,Zhao, Hongxia.,Hu, Haixiang.,Zhang, Xiuhui.,...&Yang, Jing.(2014).Quantum chemical and molecular dynamics studies of imidazoline derivatives as corrosion inhibitor and quantitative structure-activity relationship (QSAR) analysis using the support vector machine (SVM) method.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,13(2),-. |
| MLA | Han LaiLi,et al."Quantum chemical and molecular dynamics studies of imidazoline derivatives as corrosion inhibitor and quantitative structure-activity relationship (QSAR) analysis using the support vector machine (SVM) method".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 13.2(2014):-. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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