| 咪唑啉缓蚀剂分子结构与缓蚀性能的量子化学分析 |
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| 引用本文： | 胡松青,贾晓林,胡建春,石鑫,郭爱玲. 咪唑啉缓蚀剂分子结构与缓蚀性能的量子化学分析[J]. 中国石油大学学报(自然科学版), 2011, 35(1): 146-150. DOI: 10.3969/j.issn.1673-5005.2011.01.029 |
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| 作者姓名： | 胡松青 贾晓林 胡建春 石鑫 郭爱玲 |
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| 作者单位： | 中国石油大学,物理科学与技术学院,山东,东营,257061 |
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| 基金项目： | 中国石油中青年创新基金项目(2008D-5006-02和07E1021); 中石化普光气田缓蚀剂研究专项课题(209003) |
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| 摘 要： | 采用量子化学密度泛函理论,考察6种十一烷基咪唑啉缓蚀剂的缓蚀性能与分子结构的关系,通过前线轨道分布、Fukui指数、自然电荷分布以及分子中重原子对前线轨道贡献等分析缓蚀剂分子的反应活性位点.结果表明:咪唑啉类缓蚀剂分子与金属界面作用时,主要是咪唑环和亲水支链上的极性基团起作用,分子的活性位点主要分布在咪唑环及亲水取代基...
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| 关 键 词： | 量子化学 咪唑啉 缓蚀机制 密度泛函理论 |
Quantum chemical analysis on molecular structures and inhibitive properties of imidazoline inhibitors |
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| HU Song-qing,JIA Xiao-lin,HU Jian-chun,SHI-Xin,GUO Ai-ling. Quantum chemical analysis on molecular structures and inhibitive properties of imidazoline inhibitors[J]. Journal of China University of Petroleum (Edition of Natural Sciences), 2011, 35(1): 146-150. DOI: 10.3969/j.issn.1673-5005.2011.01.029 |
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| Authors: | HU Song-qing JIA Xiao-lin HU Jian-chun SHI-Xin GUO Ai-ling |
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| Affiliation: | HU Song-qing,JIA Xiao-lin,HU Jian-chun,SHI-Xin,GUO Ai-ling(College of Physics Science and Technology in China University of Petroleum,Dongying 257061,China) |
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| Abstract: | The relationships between molecular structures of six undecyl imidazoline inhibitors and their inhibitive performance were investigated by using quantum chemical density functional theory(DFT).Via analysis of frontier orbital distribution,Fukui index,natural charge distribution and contribution to frontier orbital of heavy atoms,the reaction active sites of imidazoline molecules were obtained.The results indicate that imidazoline ring and its polar functional group on the hydrophilic chain play a significan... |
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| Keywords: | quantum chemistry imidazoline inhibition mechanism density functional theory |
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