| 有机缓蚀剂的量子化学研究 |
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| 引用本文： | 唐子龙,宋诗哲.有机缓蚀剂的量子化学研究[J].中国腐蚀与防护学报,1995,15(3):229-236. |
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| 作者姓名： | 唐子龙 宋诗哲 |
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| 作者单位： | 天津大学 |
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| 基金项目： | 腐蚀科学国家重点实验室项目,国家自然科学基金 |
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| 摘 要： | 本文概述了缓蚀剂量子化学研究方面的成果。着重讨论了缓蚀性能与量子化学参数以及分子的电荷分布与缓蚀机制间的关系，并分析了质子化作用对分子量化计算结果的影响，最后科述了缓蚀研究使用的量子化学方法。
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| 关 键 词： | 缓蚀剂 量子化学 缓蚀机理 |
SOME ASPECTS OF QUANTUM CHEMICAL STUDY ON ORGANIC INHIBITORS |
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| Tang Zilong,Song Shizhe.SOME ASPECTS OF QUANTUM CHEMICAL STUDY ON ORGANIC INHIBITORS[J].Journal of Chinese Society For Corrosion and Protection,1995,15(3):229-236. |
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| Authors: | Tang Zilong Song Shizhe |
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| Affiliation: | Tianjin University |
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| Abstract: | The results of research on quantum chemical study for corrosion inhibitors were reviewed.The following aspects were mainly discussed:relations between the inhibition efficiency and quantum parameters(such as HOMO energys LUMO energy,electron density et al),inhibition mechanism and electron distribution of the inhibitors.The protonation effect on the results of quantum chemistry calculation was also analysed.Finally,the quantum chemistry methods used for investigation of corrosion inhibition were outlined. |
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| Keywords: | Inhibitor Quantum chemical study Inhibitive mechanism |
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