化学学报 ›› 1994, Vol. 52 ›› Issue (6): 620-624. 上一篇    下一篇

研究论文

羿喹啉及其衍生物的电子结构与缓蚀性能关系的研究

罗明道;毕刚;旷富贵;姚禄安;颜肖慈   

  1. 武汉大学化学系;武汉大学环科系
  • 出版日期:1994-06-15 发布日期:1994-06-15

Studies on the correlation between electronic structure and Corrosion-inhibiting properties of isoquinoline and its derivatives

LUO MINGDAO;BI GANG;KANG FUGUI;YAO LUAN;YAN XIAOCI   

  • Online:1994-06-15 Published:1994-06-15

本文在30℃, 1.0mol.dm^-3 HCl溶液中用电化学方法测定了异喹啉及其羟基,羧基衍生物对Fe电极的缓蚀效率。并用HMO和CNDO/2方法计算了这些化合物的量子化学参数, 发现异喹啉及其衍生物分子中氮原子电荷和π净电荷越小, 缓蚀性能越好; 随着这些化合物异喹啉环中吡啶环上原子电荷之和的增大, 缓蚀性能提高; 吡啶环亲核前沿电荷与缓蚀效率有很好的线性关系, 提出了这类缓蚀剂分子可能呈平卧方式吸附于金属电极表面, 从而起缓蚀作用, 预测了五个新分子的缓蚀性能。

关键词: 微分重叠全忽略近似, 结构与性能关系, 电子结构, 电荷密度, 扩展休克尔分子轨道, 异喹啉, 缓蚀性能, 铁电极

The corrosion-inhibiting efficiencies of isoquinoline and its hydroxyl and carboxyl derivatives on Fe electrode in HCl solution have been determine with electrochem. method. Their structure parameters were obtained by means of HMO and CNDO/2 methods. It is found that the less the net charge and p charge of N atom has, the more the inhibition efficiency is. As the net charge sum of six atoms in pyridine ring increases, the efficiency increases. It is possible that the mols. of the inhibitors were adsorbed on the surface of Fe electrode in horizontal state.

Key words: CNDO APPROXIMATION, STRUCTURE AND PROPERTY CORRELATION, ELECTRONIC STRUCTURE, CHARGE DENSITY, EXTENDED HUCKEL MOLECULAR ORBITAL, ISOQUINOLINE

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