氨基甲叉羧酸化合物和氨基甲叉膦酸化合物阻垢缓蚀剂的量子化学研究

Quantum chemistry studies on amido-methylene inhibitors

运用密度泛函(DFT)理论,B3LYP/6-31G*水平,系统研究氨基甲叉羧酸化合物和氨基甲叉膦酸化合物的分子结构与阻垢缓蚀性能之间的构效关系。结果表明分子中对缓蚀阻垢性能影响较大的是羧基和膦酸基上的氧原子,其电荷对阻垢效果的贡献很大,相关系数达到0.989,其亲核Fukui指数对缓蚀效果有很大的影响,相关系数达到0.927,缓蚀性能与轨道能量关系一般,相关系数达到0.740,分子中氮原子的电荷和亲核Fukui指数对缓蚀阻垢性能都有影响,说明此类化合物缓蚀作用主要是功能基团上的氧原子提供电子给金属形成Π键,阻垢作用主要是功能基团上的氧原子与方解石的钙原子形成离子键。

The structure and activity relationships （SAR） of amido - methylene carboxylic acids and amido - methylene phosphonic acids were studied systemically by using Density Functional Theory（DFT） method at B3LYP/6-31G＊ level. Results of quantum chemical calculations indicated that carboxylic oxygen and phosphonate oxygen atoms in these molecules affect the scale and corrosion inhibition efficiency very much, which the charge influence the scale inhibition efficiency and the nucleophilic fukui indices influence the corrosion inhibition efficiency a lot. The orbital energies have relationships with the corrosion efficiency. The charge and nucleophilic fukui indices of nitrogen atoms in these molecules also have effect with the scale and corrosion inhibition efficiency.