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中国腐蚀与防护学报  2004, Vol. 24 Issue (4): 240-244     DOI:
  研究报告 本期目录 | 过刊浏览 | 高级检索 |
用量子化学密度泛函理论研究环状含氮化合物分子结构与缓蚀性能的关系
张士国
滨州师专计算机科学系
The Molecular Structure and Corrosion Inhibitor Efficiency of some Cyclic Nitrogen Compounds:An DFT Study
Shiguo Zhang
滨州师专计算机科学系
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摘要 用量子化学计算泛函密度理论(DFT)中的B3LYP方法,在6-31G基组水平上,对5种环状含氮化合物:3-氨基-1,2,4-三唑、2-氨基-1,3,4-二氢噻唑 5-对甲苯基-1,3,4-三唑、3-氨基-5-甲硫基-1,2,4-三唑和蔼-氨基苯咪唑的缓蚀性能与分子结构及电子结构的关系进行了研究,用Fukui指数分子中原子的反应性。结果表明文中涉及到的分子均为存在共轭体系的平面分子,缓蚀效率与分子的最高占据轨道的能量EHOMO、最低空轨道与最高占据轨道的能量差E(ELUMO-EHOMO)有较好的相关性,可以认为缓蚀剂分子在金属表面通过新核作用与金属作用而形成吸附膜,该类缓蚀剂分子是通过吡啶氮原子提供电子与金属发生作用的。
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张士国
关键词:  环状含氮化合物  缓蚀剂  密度泛函理论    
Abstract: The relationship between corrosion inhibitor efficiency of some cyclic nitrogen compounds and their electronic properties of molecules has been carried out by using the quantum chemistry calculation, at the level of B3LYP with the 6-31G base sets. The chosen 5 compounds are:3-amino-1,2,4-triazole(3-ATA), 2-amino-1,3,4-thiadiazole(2-ATDA), 5-(p-tolyl)-1,3,4-triazole(TTA), 3-amino-5-methylmer-capto-1,2,4-triazole(3-AMTA) and 2-aminobenzimidazole. The reactivity was analyzed in terms of the Fukui indices. It is found that the molecules involved in this study are planar structure with conjugate system and the corrosion inhibition efficiencies have a certain linearity relation to energy of HOMO, the energy gap between LUMO and HOMO. It may be considered that these compounds are absorbed on the metal surface because the nitrogen atoms, which belong to pyridine type, offer electron pairs to the unoccupied atomic orbital.
Key words:  cyclic nitrogen compounds    corrosion inhibitor    density functional theory(DFT)
收稿日期:  2003-03-05      修回日期:  1900-01-01           出版日期:  2004-08-25      发布日期:  2009-10-10      期的出版日期:  2004-08-25
ZTFLH:  TG174.2  
通讯作者:  张士国    E-mail:  YANGPIN@sxu.EDU.cn
引用本文:    
张士国 . 用量子化学密度泛函理论研究环状含氮化合物分子结构与缓蚀性能的关系[J]. 中国腐蚀与防护学报, 2004, 24(4): 240-244 .
Shiguo Zhang. The Molecular Structure and Corrosion Inhibitor Efficiency of some Cyclic Nitrogen Compounds:An DFT Study. J Chin Soc Corr Pro, 2004, 24(4): 240-244 .
链接本文:  
http://www.jcscp.org/CN/  或          http://www.jcscp.org/CN/Y2004/V24/I4/240
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