Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation

doi:10.1016/j.corsci.2007.10.009

	Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation
	Ju, Hong 1,2; Kai, Zhen-Peng 3; Li, Yan1
	2008-03-01
发表期刊	CORROSION SCIENCE
ISSN	0010-938X
卷号	50 期号:3 页码:865-871
文章类型	Article
摘要	Quantum chemical calculations based on DFT method were performed on three polydentate Schiff base compounds (PSCs) used as corrosion inhibitors for iron in acid media to determine the relationship between the molecular structure of PSC and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution of the studied inhibitors, the absolute electronegativity (chi) values, and the fraction of electrons (Delta N) transfer from inhibitors to iron, were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of PSCs increased with the increase in E-HOMO and decrease in E-LUMO-E-HOMO; and the areas containing N atoms are most possible sites for bonding the metal iron surface by donating electrons to the metal. (C) 2007 Elsevier Ltd. All rights reserved.; Quantum chemical calculations based on DFT method were performed on three polydentate Schiff base compounds (PSCs) used as corrosion inhibitors for iron in acid media to determine the relationship between the molecular structure of PSC and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution of the studied inhibitors, the absolute electronegativity (chi) values, and the fraction of electrons (Delta N) transfer from inhibitors to iron, were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of PSCs increased with the increase in E-HOMO and decrease in E-LUMO-E-HOMO; and the areas containing N atoms are most possible sites for bonding the metal iron surface by donating electrons to the metal. (C) 2007 Elsevier Ltd. All rights reserved.
关键词	Corrosion Inhibitor Quantum Chemical Dft Method Schiff Base Compounds Molecular Orbital
学科领域	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
DOI	10.1016/j.corsci.2007.10.009
URL	查看原文
收录类别	SCI
语种	英语
WOS记录号	WOS:000254665500027
引用统计	被引频次：370[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/337002/5160
专题	海洋环境腐蚀与生物污损重点实验室实验海洋生物学重点实验室
作者单位	1.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.China Agr Univ, Coll Sci, Dept Appl Chem, Beijing 100094, Peoples R China
第一作者单位	中国科学院海洋研究所
推荐引用方式 GB/T 7714	Ju, Hong,Kai, Zhen-Peng,Li, Yan. Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation[J]. CORROSION SCIENCE,2008,50(3):865-871.
APA	Ju, Hong,Kai, Zhen-Peng,&Li, Yan.(2008).Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation.CORROSION SCIENCE,50(3),865-871.
MLA	Ju, Hong,et al."Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation".CORROSION SCIENCE 50.3(2008):865-871.

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