脂肪胺的电子结构与缓蚀性能关系的研究

STUDIES ON THE CORRELATION BETWEEN ELECTRONIC STRUCTURE AND CORROSION-INHIBITING PROPERTIES OF THE ALIPHATIC AMINES

用失重法测试了脂肪胺类化合物在H2 SO4水溶液介质中对 2 0钢的缓蚀效率 .用MNDO量子化学计算方法优化了脂肪胺类化合物的几何构型 .发现N原子净电荷的平均值和质子化分子的前线轨道能级分别与缓蚀效率有好的相关性 .

The corrosion-inhibiting efficiencies of 5 aliphatic amines on Fe electrode in H 2SO 4 solution have been determined with weight-loss method.The molecular geometries of the aliphatic amines have been optimized,and their structure parameters were obtained by means of MNDO method,respectively.Linear regression showed good correlation between the inhibition efficiencies and the average values of the N-atom net charge for non-protonated and protonated molecules,and E HOMO,+ and E LUMO,+ of protonated molecules,respectively.