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通过量子化学计算中的密度泛函理论(DFT)/B3LYP方法在6-311+G(d,p)水平上对3种新型双毗唑衍生物5,5’-二甲基-4-乙酯基-1’氢-1,3’-二吡唑(Bipl)、1,1’,5,5’一四甲基-1氢,1’氢-3,3’-二吡唑(Bip2)和3-(溴甲基)-5,5’-二甲基-1’氢-1,3’-二吡唑(Bip3)的缓释性能与结构关系进行了研究。用Fukui指数分析了分子中反应活性位点。结果表明全局活性参数最高占据轨道能量(E_(HOMO))、偶极矩(μ)、电负性(X)及电子转移数(△N)与缓释性能有良好的关系。缓蚀性能的理论评价结论与实验结果相吻合。
Three novel bispyrazole derivatives, 5,5’-dimethyl-4-ethane derivatives, were synthesized by density functional theory (DFT) / B3LYP method in quantum chemistry calculations at 6-311 + G (d, 1 ’-hydroxy-1,3’-dipyrazole (Bipl), 1,1’, 5,5’-tetramethyl- ) And 3- (bromomethyl) -5,5’-dimethyl-1’-hydro-1,3’-dipyrazole (Bip3) were investigated. The Fukui index was used to analyze the reactive sites in the molecule. The results show that the highest occupied molecular orbit energies (HOMO), dipole moment (μ), electronegativity (X) and electron transfer number (△ N) have good relationship with sustained release performance. The theoretical evaluation of corrosion performance is consistent with the experimental results.