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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-activity relationship between the molecular structure of PAMAM and aminomethylidenephosphonic acid compounds and the scale-and-corrosion inhibition performance were studied systematically by density functional theory (DFT) and B3LYP / 6-31G * The results show that the molecules on the corrosion and scale inhibition performance is greater on the carboxyl and phosphonic acid groups on the oxygen atoms, the charge contribution to the scale inhibition effect, the correlation coefficient of 0.989, the nucleophilic Fukui index of corrosion inhibition Has a great impact, the correlation coefficient of 0.927, the relationship between corrosion inhibition and orbital energy in general, the correlation coefficient of 0.740, the molecular nitrogen atom charge and the nucleophilic Fukui index have an impact on corrosion and scale inhibition, indicating that such compounds slow The main role of corrosion is that the oxygen atoms on the functional groups provide electrons to the metal to form the Π bond, and the scale inhibition mainly results from the formation of ionic bonds between the oxygen atoms on the functional groups and the calcium atoms of the calcite.