| 摘要: |
| 采用失重法测得4种咪唑啉衍生物(A ~D)在C02饱和的3 % NaCl溶液中的缓蚀效率,利用量子化学密度泛 函理论(DFT)中的B3LYP方法,在6-31G 基组水平上对它们的分子结构与缓蚀性能的关系进行理论研究,并使用 Fukui指数对分子的反应活性位进行分析。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;4种缓蚀剂在金属表面的吸附为化学吸附，且缓蚀效率与分子的最高占据轨道能量 (￡?omo )和最低空轨道能量()的相关性较好。 |
| 关键词: 咪唑啉衍生物 缓蚀效率 量子化学计算 密度泛函理论 |
| DOI： |
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| 基金项目:中石油中青年创新基金项目(2008D -5006 - 02及07E1021)；中石化缓蚀剂研究开发专项课题(309003) |
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| -Density functional theory on inhibition performance of C02 corrosion-resistant imidazoline derivatives |
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HU Song-qing1,HU Jian-chun1,YU Jin-hua2,LIU Jian-cheng3,ZHANG Jun1,SHI Xin1
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(1. College of Physics Science and Technology in China University of Petroleum, Dongying 257061, China ^;2. Mechanical Engineering Department in Karamay Vocational Technique Institute，Dushanzi 833600, China ;3. Engineering Design Room of Huabei Oilfied Erlian Branch Company, Xilinhaote 026017, China)
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| Abstract: |
| The inhibition efficiency of four imidazoline derivatives in C02 saturated solution was measured by weight loss method and the relationship between corrosion inhibition efficiency and molecular structures was investigated at the genome level of 6-31G base sets by using the quantum chemistry density functional theory of B3LYP method. The reactivity was analyzed in terms of Fukui indices. The results show that the ring of imidazole and the polar group on the hydrophilic chain play the most important role when the corrosion inhibitors reacted with metal surface，and the adsorption is chemical adsorption. The corrosion inhibition efficiency has a good correlativity with the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy. |
| Key words: imidazoline derivatives inhibition efficiency quantum chemistry calculation density functional theory |
