【摘要】 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。更多还原

【Abstract】 he 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.更多还原