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| 氨基膦酸化合物缓蚀性能的量子化学研究 |
| Quantum Chemistry Studies on Mechanism of Corrosion Inhibition for Amido Phosphonic Acids |
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| DOI：10.3969/j.issn.1671-5322.2010.01.009 |
| 中文关键词: 氨基膦酸化合物 缓蚀 量子化学 |
| 英文关键词: amido phosphonic acids corrosion inhibition quantum chemistry |
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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 efficiency.The inhibition efficiency of the six compounds is due to the π bond formed by the benzene and the metal. |
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