用电化学方法测试了α、β、γ吡啶甲酸和邻、间、对氨基苯甲酸对20#钢在HCl溶液中的缓蚀效率.用从头算法RHF/6-31G优化了这些分子的几何构型，得到它们的前线轨道能级、原子净电荷等量子化学参数.发现氨基苯甲酸类化合物对Fe的缓蚀效率与氨基N原子和羧基上羰基氧原子的净电荷相关；吡啶甲酸类化合物的缓蚀效率与其分子的最高占据分子轨道能级和羧基上羰基氧原子的净电荷相关.
The corrosioninhibiting efficiencies of o,mparaaminobenzoic acids and α,β,γpicolinic acids on Fe electrode in HCl solution were determined with electrochemical method.The geometries of the compounds were optimized by using ab initio(RHF/631G) calculation,respectively.The orbital energies and the charge densities of the molecules were obtaind.It is found that the inhibition efficiencies of o,m,paminobenzoic acid on the Fesurface are related to the charge densities of N atom and O(C=O) and the inhibition efficiencies of α,β,γ picolinic acids are related to the EHOMO and the charge densities O atom(C=O).
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| [3] |
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