QUANTUM CHEMISTRY STUDY ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF CORROSION INHIBITOR
摘 要
用量子化学半经验算法AM1方法,在6-31G基组水平上,对十二种N-芳基-α-氨基苄基膦酸缓蚀性能与分子结构的关系进行了研究,讨论了量子化学计算结果与缓蚀性能的关系.结果表明,这些缓蚀剂的缓蚀效率与分子的最高占据轨道能量EHOMO、氮原子的净电荷、苯环碳原子净电荷之间有很好的相关性,并讨论了缓蚀机理.
Abstract
The relationships between corrosion inhibitor efficiency of 12 kinds of N-aryl-α-amido-benzyl group phosphinic acid and their electronic properties of molecules have been studied by using the quantum chemistry method at the level of AM1 with the 6-31G base sets .The relationships between the corrosion inhibitor efficiency and the result of the quantum chemistry calculation were discussed.It is found that the corrosion inhibition efficiencies of these inhibitors have a good linear relationship to the energy of Highest Occupied Molecular Orbital(HOMO),energy of Lowest Unoccupied Molecular Orbital(LUMO),energy gap between LUMO and HOMO,net charge of N atoms,and net charge sum of carbon atoms in benzene ring.The mechanism of corrosion inhibition was also discussed.
中图分类号 TG174.42 O641
所属栏目 试验研究
基金项目 天津市自然基金(05YFJMTC12900)资助
收稿日期 2007/1/22
修改稿日期 2007/4/12
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引用该论文: LI Yan,GUO Ying,CAI Hua,ZOU Yun-ling. QUANTUM CHEMISTRY STUDY ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF CORROSION INHIBITOR[J]. Corrosion & Protection, 2007, 28(8): 392~395
被引情况:
【1】李美明,徐群杰,韩杰,张志国, "绿色铜缓蚀剂的研究进展",腐蚀与防护 35, 1243-1247(2014)
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参考文献
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【2】Vosta J,Eliasek J.A Quantum Chemical Study of the Corrosion Inhibition of Iron by means of Aniline Derivatives in Hydrochloric Acid[J].Corrosion,1976,32(5):183-185.
【3】夏明珠,赵维,雷武,等.含P有机缓蚀剂缓蚀性能的量子化学研究[J].腐蚀科学与防护技术,2002,14(6):311-314.
【4】方健,李杰.有机膦酸化合物阻垢缓蚀性能的量子化学研究[J].同济大学学报,2002,30(4):522-528.
【5】王大喜,王明俊.取代基咪唑啉分子结构与缓蚀性能的理论研究[J].石油学报,2002,16(6):74-78.
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