摘要
用失重法研究了几种咪唑化合物在 5 %盐酸中对铜的酸洗缓蚀性能 ,用Hyperchem程序中的PM3半经验量子化学方块计算了这几种化合物的量子化学参数 ,并分别将它们的前线分子轨道能级、N原子上的净电荷以及咪唑环上的净电荷与各自的缓蚀率拟合 ,得到了很好的相关性 ,初步探讨了咪唑化合物在铜表面的吸附作用机理。用所得结果预测了 2 羟基咪唑和 4 羟基咪唑的缓蚀率 。
The corrosion inhibition efficiencies of imidazole and its several derivatives for copper in 5% HCl solution at 30℃were studied using weight loss method. The quantum chemical parameters of these compounds were obtained with PM3 semiempirical quantum chemical block in Hyperchem programs. It is found that the corrosion inhibition efficiency has a linear correlation with the energy level of the frontier molecular orbital , with the net charge of N atoms and with the net charge sum of the five atoms in the imidazole ring. The adsorption mechanism of imidazole and its derivatives was put forward and the inhibition properties of 2 hydroxy imidazole and 4 hydroxy imidazole were predicted according to the calculated results.
出处
《北京化工大学学报（自然科学版）》
CAS
CSCD
2002年第5期53-55,64,共4页
Journal of Beijing University of Chemical Technology(Natural Science Edition)
基金
教育部重点科研项目
