Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

doi:10.1016/j.corsci.2014.06.040

	Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium
	Guo, Lei 1; Zhu, Shanhong 2; Zhang, Shengtao 1; He, Qiao 1; Li, Weihua 3; Zhang, ST (reprint author), Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China.
	2014-10-01
发表期刊	CORROSION SCIENCE
卷号	87 页码:366-375
文章类型	Article
摘要	Corrosion inhibitive performance of 4-chloro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1'41'.3'.4'-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E), Mulliken charges, hardness (xi), dipole moment (mu), and the fraction of electrons transferred (Delta N), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system. (C) 2014 Elsevier Ltd. All rights reserved.
关键词	Mild Steel Acid Solutions Modelling Studies Acid Inhibition
学科领域	Materials Science ; Metallurgy & Metallurgical Engineering
DOI	10.1016/j.corsci.2014.06.040
收录类别	SCI
语种	英语
WOS记录号	WOS:000341334800039
引用统计	被引频次：216[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/23897
专题	海洋环境腐蚀与生物污损重点实验室
通讯作者	Zhang, ST (reprint author), Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China.
作者单位	1.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China 2.Xinxiang Univ, Sch Comp & Informat Engn, Xinxiang 453003, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Guo, Lei,Zhu, Shanhong,Zhang, Shengtao,et al. Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium[J]. CORROSION SCIENCE,2014,87:366-375.
APA	Guo, Lei,Zhu, Shanhong,Zhang, Shengtao,He, Qiao,Li, Weihua,&Zhang, ST .(2014).Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium.CORROSION SCIENCE,87,366-375.
MLA	Guo, Lei,et al."Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium".CORROSION SCIENCE 87(2014):366-375.

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