咪唑化合物作为铜的盐酸酸洗缓蚀剂的QSPR研究

通过失重法研究了12种咪唑化合物30℃时在5%盐酸中对铜的酸洗缓蚀性能，用Hyperchem程序中PM3半经验量子化学方块计算了这些化合物的主要结构参数。讨论了量子化学方法在本研究中的成功与局限，采用定量结构——性质相关(QSPR)法研究了缓蚀率与结构参数之间的关系，探讨了咪唑化合物对铜的缓蚀作用机理。结果表明，咪唑化合物的缓蚀率与分子的分配系数lgP、咪唑环上的净电荷密度之和Q_ring以及咪唑化合物的一阶分子连接性指数¹X之间有很好的相关性。

QSPR study of imidazole and its derivatives as corrosion inhibitor of copper for hydrochloric acid pickling

The corrosion inhibition efficiencies of imidazole and its 12 derivatives for copper in 5% HCl solution at 30℃ were studied by a weight-loss method. The main characteristic parameters of these compounds were obtained with a PM3 semiempirical quantum chemical block in hyperchem programs .The success and limitation of the quantum chemical method in this research were discussed, the relationship of the corrosion inhibition properties with the characteristic parameters was obtained by Quantitative Structure-Property Relationship( QSPR).and the mechanism of corrosion inhibition of imidazole and its derivatives for copper were studied. The results indicate that the corrosion inhibition properties of imidazole and its derivatives have good correlations with the distribution coefficients, with the net charge of the imidazole rings and with the first order molecular connection indexs of the compounds.