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

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	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
刊名	CORROSION SCIENCE
	2008-03-01
卷号	50 期号:3 页码:865-871
关键词	Corrosion Inhibitor Quantum Chemical Dft Method Schiff Base Compounds Molecular Orbital
ISSN号	0010-938X
DOI	10.1016/j.corsci.2007.10.009
文献子类	Article
英文摘要	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.
学科主题	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
URL标识	查看原文
语种	英语
WOS记录号	WOS:000254665500027
公开日期	2010-12-24
内容类型	期刊论文
源URL	[http://ir.qdio.ac.cn/handle/337002/5161]
专题	海洋研究所_海洋腐蚀与防护研究发展中心海洋研究所_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
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.