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| 氨基膦酸化合物缓蚀性能的量子化学研究 | |
| 引用本文： | 褚玉婷,陈煜,石文艳,戴林宏,吕志敏,夏明珠,雷武,王风云.氨基膦酸化合物缓蚀性能的量子化学研究[J].盐城工学院学报(自然科学版),2010,23(1):36-40. |
| 作者姓名： | 褚玉婷 陈煜 石文艳 戴林宏 吕志敏 夏明珠 雷武 王风云 |
| 作者单位： | 1. 盐城工学院,博雅学院,江苏,盐城,224051;南京理工大学,工业化学研究所,江苏,南京,210094 2. 南京理工大学,工业化学研究所,江苏,南京,210094 3. 盐城工学院,博雅学院,江苏,盐城,224051 |
| 摘 要： | 运用量子化学密度泛函(DFT)中B3LYP方法,在6-31G*基组水平上,对6种氨基膦酸化合物的缓蚀性能和分子结构进行研究,讨论了量子化学计算结果和缓蚀性能的关系,结果表明:分子的轨道能量和化合物中苯环的亲电Fukui指数和缓蚀性能有很好的相关性,说明氨基膦酸的缓蚀性能主要与苯环的得电子能力有关,此类化合物的缓蚀性能主要因为苯环和金属之间形成反馈π键。 |
| 关 键 词： | 氨基膦酸化合物 缓蚀 量子化学 |
Quantum Chemistry Studies on Mechanism of Corrosion Inhibition for Amido Phosphonic Acids |
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| CHU Yu-ting,SHI Wen-yan,DAI Lin-hong,LV Zhi-min,XIA Ming-zhu,LEI Wu,WANG Feng-yun.Quantum Chemistry Studies on Mechanism of Corrosion Inhibition for Amido Phosphonic Acids[J].Journal of Yancheng Institute of Technology(Natural Science Edition),2010,23(1):36-40. | |
| Authors: | CHU Yu-ting SHI Wen-yan DAI Lin-hong LV Zhi-min XIA Ming-zhu LEI Wu WANG Feng-yun |
| Institution: | CHU Yu-ting1,2,SHI Wen-yan1,DAI Lin-hong2,LV Zhi-min1,XIA Ming-zhu2,LEI Wu2,WANG Feng-yun21.School of Boya,Yancheng Institute of Technology,Jiangsu Yancheng 224051,China,2.Institute of Industrial Chemstry,Nanjing University of Science , Technology,Jiangsu Nanjing 210094 |
| Abstract: | The structure and activity relationships(SAR) of amido phosphonic acids were studied systemically by using Density Functional Theory(DFT) method at B3LYP/6-31G* level.Results of quantum chemical calculations indicated that the orbital energies and the electrophilic fukui indices of the benzene of the six compounds have great relationships with the corrosion efficiency,The abilities of incepting electron of the benzene ring in amido phosphonic acids have great relationship of the corrosion inhibition efficie... |
| Keywords: | amido phosphonic acids corrosion inhibition quantum chemistry |
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