采用失重法在酸性条件下测量咪唑及其衍生物、安乃近和氨基比林对２０钢的缓蚀性能。用ＭＮＤＯ和ＣＮＤＯ／２方法优化计算这些化合物分子的几何构型、电荷密度、轨道能级等量子化学数据。结果表明缓蚀效率与电荷密度有较好的相关性。文中讨论了缓蚀机理。
The inhibition efficiencies of imidazole and its derivatives, analgen, and amidopyrine for mild steel in hydrochloric acid were drtermined with weight loss method. The geometries of imidazole and its derivatives were optimized, and the energies and coefficients of their molecular orbitals were calculated using semiempirical MNDO method. Approximate ground-state electronic properties of analgen and amidopyrine were obtained by means of MNDO and CNDO/2 methods. It was found that the sum of net charges of five atoms in the ring for imidazole and its derivatives was well correlated with their inhibiting efficiencies.The mechanism of inhibition process was discussed with quantum chemistry.
参考文献
| [1] | 唐子龙,宋诗哲．中国腐蚀与防护学报,1995,15(3):2292罗明道,毕刚,旷富贵,姚禄安,颜肖慈．化学学报,1994,52:6203PopleJA,BeveridgeDL．著,江元生译．分子轨道近似方法理论,北京:科学出版社,1978．p．1174福井谦一著．李荣森译．化学反应与电子轨道,北京:科学出版社,1985．p．233 |
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