用量子化学方法计算了苯胺及其卤代和甲基取代衍生物,N-苯基十二烷基胺及其甲基取代物等含氮化合物的电子结构,行讨论了在酸性介质中对软钢的缓蚀效果与其电子结构的关系。较好地解释了相同取代基不同取代位置以及同一取代位置不同取代基化合物的缓蚀率差异。从电子转移的角度说明了含氮有机化合物的缓蚀机理。为研制效果更好的有机缓蚀剂提供了有用的信息。
The electronic structures of aniline and its halogenated and methylated derivatives, N-phenylyl dodecyl amine and its methylated derivatives with substituents at different positions have been calculated by semiempirical method of Quantum Chemistry. The relation between the inhibitive efficiency of the above compounds in acid media for mild steel and their electronic structures has been discussed. A tentative interpretation is given for the phenomenon that when the inhibitors are substituted with the same kind of substituents at different positions in the molecule, or with different substituents at the same position, they exhibit different inhibitive efficiency. The mechanism of corrosion inhibition has been explained from the point of view of electron transfer. The information provided in this paper could be probably useful for developing new inhibitors of better quality.
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