吗啉衍生物气相缓蚀剂的分子设计和缓蚀协同作用研究

MOLECULAR DESIGN AND SYNERGISTIC EFFECT OF MORPHOLINIUM TYPE VOLATILE CORROSION INHIBITOR

采用Pcmodel分子力学程序和PM3半经验量子化学计算法,对新型吗啉衍生物气相缓蚀的分子设计过程进行了讨论.结果表明:通过分子内的亚甲基链把吗啉和二环己胺分子连接起来,合成吗啉Mannish碱衍生物N,N-二环己基胺甲基吗啉,可以在碳钢表面形成多中心的吸附,具有较高的EHOMO和较低的ELUMO,提高了N,N-二环己基胺甲基吗啉在金属表面的覆盖程度以及与金属的键合强度.当向N,N-二环己基胺甲基吗啉引入苯甲酸根阴离子后,整个体系的EHOMO进一步升高,ELUMO进一步降低,该复配体系和钢铁成键更稳定,从而使其气相缓蚀能力得到进一步的增强.

The molecular design process of a novel morpholinium type volatile corrosion inhibitor was investigated by Pcmodel forcefield program and PM3 semi - empirical quantum chemical calculation. N, N - dicyclohexyl - aminomethyl- morpholine was synthesized by linking the morpholine and dicyclohexylamine with -CH2- chain via Mannish reaction. N, N- dicyclohexyl- aminomethyl- morpholine has the highest EHOMO and the lowest ELUMO compared with morpholine and dicyclohexylamine. This intensified the chelate ability between the Fe and inhibitors and enhanced the inhibitor coverage on metal surface. The introduction benzoic acid root into N, N - dicyclohexyl - aminomethyl - morpholine led to an increased EHOMO and a decreased ELUMO of this system. This gives a good protection effect for the novel morpholinium type volatile corrosion inhibitor against steel corrosion.