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采用B3LYP/6-31++G**方法研究了Cu(Ⅱ)对甘二肽分子的作用。优化得到16种稳定的配合物构型,探讨了配位型式和配位原子的相对活性,阐述了Cu(Ⅱ)对甘二肽性质的影响。主要结果如下:Cu(Ⅱ)与甘二肽之间的作用很强,结合能达到-1 154.45 kJ/mol;最稳定配合物是三齿配位的平面四边形结构,配位原子是两个N原子和羧基O原子;甘二肽中配位点的活性次序为:羧基O>氨基N>羟基O>亚氨基N>羰基O;Cu(Ⅱ)作用于甘二肽后,既利于羧基H的解离;又有利于亚氨基H的解离。
The effect of Cu (Ⅱ) on the glycopeptide molecule was studied by B3LYP / 6-31 ++ G ** method. Sixteen stable complex configurations were optimized. The coordination patterns and the relative activities of coordination atoms were discussed. The effects of Cu (Ⅱ) on the properties of glycopeptides were also discussed. The main results are as follows: The interaction between Cu (Ⅱ) and glycopeptide is strong and the binding energy can reach -1 154.45 kJ / mol. The most stable complex is a planar tetragonal structure with tridentate coordination. The coordination atoms are two N Atomic and carboxyl O atom; the activity order of coordination sites in glycopeptide is: carboxyl O> amino N> hydroxyl O> imino N> carbonyl O; Cu (II) Dissociation; Also conducive to the dissociation of imino H.