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本文将过渡金属羰基化合物,按其骨架的几何构型,分为三角面多面体(及其衍生)骨架和除此之外的所有它类型骨架两大类,并且建立了分别适用于这两类化合物的两个拓扑结构规则。同时,对261个过渡金属原子数为2到12的结构已知化合物,按骨架的几何构型,分别应用相应的拓扑结构规则,去分析它们的电子结构,所得结果与分子的实际价电子数符合得较好,对其中的一些例外情况,进行了讨论。进而,还利用适用于三角面多面体分子的拓扑结构规则,直接推导出适用于密堆积型过渡金属羰基化合物的拓扑结构规则。它与Ciani等人,通过对200余个密堆型骨架的量子化学计算结果,进行分析所总结出的结构规则相一致。
In this paper, the transition metal carbonyl compounds, according to the geometry of the skeleton, are divided into two major categories: the triangular polyhedron (and its derivative) skeletons and all other types of skeletons, and the two types of compounds that are respectively applicable to these two types of compounds The two topology rules. In the meantime, for 261 compounds with transition metal atoms of 2 to 12, the corresponding topological structure rules are applied to the geometry of the framework respectively to analyze their electronic structure. The obtained results are related to the actual valence number of the molecule In good agreement, some of the exceptions were discussed. Furthermore, the topology rules suitable for densely packed transition metal carbonyls are directly derived using the topology rules applicable to the triangular polyhedral molecules. It is consistent with the structural rules summarized by Ciani et al. For their analysis of more than 200 close-packed skeletons of quantum chemical calculations.