咪唑啉衍生物的缓蚀机理计算及性能研究  

THEORETICAL CALCULATION AND EXPERIMENT STUDY ON CORROSION INHIBITION MECHANISM OF IMIDAZOLINE DERIVATIVES

作　　者：罗意[1] 徐瑞峰[1] 张峻凡 郑来昌[1] 安文杰[1] 薛卫国[1] 吕会英 Luo Yi;Xu Ruifeng;Zhang Junfan;Zheng Laichang;An Wenjei;Xue Weiguo;LüHuiying(PetroChina Lanzhou Lubricating Oil R&D Institute,Lanzhou 730060;PetroChina Lanzhou Lubricant Plant)

机构地区：[1]中国石油兰州润滑油研究开发中心,兰州730060 [2]中国石油兰州润滑油厂

出　　处：《石油炼制与化工》2023年第4期61-66,共6页Petroleum Processing and Petrochemicals

摘　　要：采用量子化学方法分析了咪唑啉衍生物的结构特征,设计了3种咪唑啉衍生物:咪唑啉、甲苯基咪唑啉、硝基苯基咪唑啉;对其分子结构、电荷分布、轨道能量,及其与Fe原子配位的结合能和配位化合物的结构特征进行了计算,分析Fe原子与不同咪唑啉衍生物分子间作用力和结合能的变化规律;进而,合成得到3种相应的化合物,对其缓蚀性能进行评价。结果表明:咪唑啉类缓蚀剂的缓蚀性能由强到弱的顺序为:甲苯基咪唑啉>咪唑啉>硝基苯基咪唑啉。咪唑啉衍生物分子中取代基供电子能力越强,咪唑啉衍生物分子和Fe原子的前线分子轨道能量差越小,二者发生配位作用吸附在金属表面的作用效果越好,缓蚀剂的缓蚀性能越优秀。The structural characteristics of imidazoline derivatives were analyzed by quantum chemistry method.Three imidazoline derivatives,i.e.,imidazoline,methyl imidazoline and nitrophenyl imidazoline,were designed.The molecular structure,charge distribution,orbital energy,binding energy of coordination with Fe atom and the structural characteristics of coordination compounds were calculated,the intermolecular force and binding energy between Fe atom and different imidazoline derivatives was analyzed,and three corresponding compounds were synthesized and their corrosion inhibition performance was evaluated.The results showed that the order of corrosion inhibition performance of imidazoline corrosion inhibitors from strong to weak was methyl imidazoline>imidazoline>nitrophenyl imidazoline.The stronger the electron-donating ability of the substituent in the imidazoline derivative molecule,the smaller the frontier molecular orbital energy difference between the imidazoline derivative molecule and the Fe atom,the better the effect of the coordination adsorption on the metal surface,and the better the corrosion inhibition performance of the corrosion inhibitor was.

关 键 词：咪唑啉 量子化学 缓蚀剂 

分 类 号：TG174.42[金属学及工艺—金属表面处理]