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Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation
Ju, Hong1,2; Kai, Zhen-Peng3; Li, Yan1
2008-03-01
Source PublicationCORROSION SCIENCE
ISSN0010-938X
Volume50Issue:3Pages:865-871
SubtypeArticle
AbstractQuantum 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.
KeywordCorrosion Inhibitor Quantum Chemical Dft Method Schiff Base Compounds Molecular Orbital
Subject AreaMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
DOI10.1016/j.corsci.2007.10.009
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Indexed BySCI
Language英语
WOS IDWOS:000254665500027
Citation statistics
Cited Times:248[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.qdio.ac.cn/handle/337002/5160
Collection海洋环境腐蚀与与生物污损重点实验室
实验海洋生物学重点实验室
Affiliation1.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
First Author AffilicationInstitute of Oceanology, Chinese Academy of Sciences
Recommended Citation
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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