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本文首先应用MMX分子力学方法讨论了一系列吡啶偶氮试剂的构象特征;用MINDO/3方法计算了各分子的基态性质;应用广义微扰理论研究了试剂分子与金属离子的螯合机制,指出此二者相互作用可为电荷或轨道控制反应,因而呈现出不同的配位位置。还讨论了轨道电负性、微扰作用及形成多元络合物的意义。从分子静电势图进一步印证了所述结论的合理性。
In this paper, we first discuss the conformational characteristics of a series of pyridine azo reagents using MMX molecular mechanics. Calculate the ground state properties of each molecule by using MINDO / 3 method. The generalized perturbation theory is used to study the chelation mechanism between reagent molecules and metal ions. The interaction between the two can be charged or orbital control reaction, which showed a different coordination position. The effects of orbital electronegativity, perturbation and the formation of multiple complexes are also discussed. From the molecular electrostatic potential graph to further confirm the rationality of the conclusion.