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化学工作者合成了很多含多个Cu(I)的化合物, 但是这类化合物中是否有直接的Cu—Cu成键的问题一直没有解决. 文中用密度泛函方法研究了[([C)7(uN)5.1(RR)]′]4型簇合物, 几何结构优化的结果和试验符合得很好, 定域化后的分子轨道表明有四个Cu—Cu 键形成正方形的Cu4环, 另外每相邻的两个Cu原子之间有Cu—N—Cu桥键相连, 共有4个这种3中心4电子Cu—N—Cu桥键. 并且还提出一种新的分子片的共价的概念描述这类簇合物中的化学键.
Many chemical workers have synthesized many compounds containing Cu (I), but there is no solution to the problem whether there are direct Cu-Cu bonds in these compounds.In this paper, the density functional theory of [([C] 7 (uN) 5.1 (RR)]]] 4 clusters. The geometrical structure optimization results are in good agreement with the experimental results. The localized molecular orbitals show that there are four Cu-Cu bonds forming a square Cu4 ring. There are four Cu-N-Cu bridge bonds with Cu-N-Cu bridge between two adjacent Cu atoms, and a new covalent The concept describes the chemical bonds in such clusters.