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利用密度泛函(DFT)、概念DFT、Electron Localization Function(ELF)和Fukui函数中的亲电反应函数及Multiwfn软件,在B3LYP/6-311+G(d,p)基组水平上研究了5-氨基-2-巯基-1,3,4-噻二唑[AMT(a)]及其同分异构体[AMT(b)]和四面体型配合物i Thiol-Cu-2AMT的几何构型和反应特性.通过计算研究发现,首先AMT(b)与青铜器表面的Cu2+形成平面型配合物i Thiol-Cu后再与AMT(b)相互作用,并最终形成不规则的四面体型i Thiol-Cu-2AMT.在i Thiol-Cu-2AMT中Cu19能与AMT(b)中的亲核性原子有效地结合,形成四面体结构后将Cu19离子保护起来,达到了保护青铜器不受腐蚀的目的;对i Thiol-Cu-2AMT结构中的活性位置分析及ELF拓扑研究后发现,在i Thiol-Cu-2AMT中N6、N15、S26和S35原子又可以与其它的Cu2+相互作用,逐步形成配位型聚合物保护膜[i Thiol-Cu-2AMT]n.
Using the electrophysiological reaction function of density functional theory (DFT), concept DFT, Electron Localization Function (ELF) and Fukui function and Multiwfn software, we studied the effect of 5 (superscript 3 +) on B3LYP / 6-311 + -Amino-2-mercapto-1,3,4-thiadiazole [AMT (a)] and its isomer [AMT (b)] and the tetrahedral complex i Thiol-Cu-2AMT And the reaction characteristics of the alloy.Through computational studies, it was found that firstly, AMT (b) interacts with AMT (b) after formation of a planar complex of Thiol-Cu with Cu2 + on the bronze surface and eventually forms an irregular tetrahedral Thiol-Cu -2AMT. In i Thiol-Cu-2AMT, Cu19 can bind effectively with nucleophilic atoms in AMT (b), forming tetrahedron structure and protecting Cu19 from corrosion. i Thiol-Cu-2AMT structure of the active site analysis and ELF topology study found that in i Thiol-Cu-2AMT N6, N15, S26 and S35 atoms and other Cu2 + interaction and the gradual formation of coordination polymerization Material protection film [i Thiol-Cu-2AMT] n.