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Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition-Metal Complexes

机译：四坐标过渡金属配合物的立体化学和对称性图

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摘要

A continuous shape and symmetry study of tetracoordinate transition-metal complexes is presented,in an attempt to provide a systematic description of the stereochemistry of the metal coordiantion sphere in this important family of compounds.A Tetrahedron/square-planar symmetry map has been developed,the main distortio paths of the ideal geometries are presented,and the applicability of a sawhorse shape measure is discussed.More than 13,000 structural data sets have been analyzed and the corresponding stereochemistries assigned from the values of their tetrahedral and square0planar symmetry measures.A good number of structures that are quite distant from the two ideal geometries can be adequately described as snapshots along the spread pathway for their interconversion,making use of the corresponding path deviation function.Further analysis of the structural data by meatal electron configuration or by the denticity adn conformation of the ligands provide general rules to describe the stereochemical preferences of tetracoordinate transition metal centers.
机译：进行了四配位过渡金属配合物的连续形状和对称性研究，以试图对该重要化合物家族中金属配位球的立体化学进行系统描述。已开发了四面体/方平面对称图，给出了理想几何形状的主要变形路径，并讨论了锯齿形状度量的适用性。已分析了13,000多个结构数据集，并根据其四面体和正方形平面对称度量的值分配了相应的立体化学。与两个理想几何形状相距甚远的结构的特征可以充分描述为沿传播路径进行相互转换的快照，并利用相应的路径偏差函数。通过肉类电子构型或通过密度和构象进一步分析结构数据的配体提供一般规则来描述四配位过渡金属中心的化学化学偏好。

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