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

doi:10.1142/S0219633614500126

CORC > 武汉岩土力学研究所 > 中科院武汉岩土力学所 > 岩土力学所知识全产出 > 期刊论文

	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
	Han LaiLi 5; Du, Lei 1; Zhao, Hongxia 4; Hu, Haixiang 2; Zhang, Xiuhui 4; Ji, Lin 5; Yang, Huan 2; Li, Xiaochun2 ; Shi, Shumin 3; Li, Ruijing 3
刊名	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
	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
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000334735600004
内容类型	期刊论文
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):-.