Structure correlation study of four-coordinate copper(I) and (II) complexes

Raithby PR.; Allen FH.; Motherwell WDS.; Shields GP.

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Structure correlation study of four-coordinate copper(I) and (II) complexes

机译：四配位铜（I）和（II）配合物的结构相关性研究

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The geometries of four-coordinate Cu I and Cu II complexes in the Cambridge Structural Database (CSD) have been analysed systematically and compared using symmetry-deformation coordinates and principal component analysis. The observed stereochemistries have been rationalized in terms of the d-electron configurations, interligand repulsion and pi-bonding effects. The results confirm that the majority of four-coordinate copper(I) complexes in the CSD adopt tetrahedral geometries and deviations from tetrahedral symmetry are caused by the presence of chelating ligands or by the incorporation of copper centres into dimeric or polymeric structures. Four-coordinate copper(II) complexes generally adopt geometries close to square planar; this is particularly evident for bis(chelate) complexes where pi-bonding is important. Distortions towards tetrahedral geometries are attributable to steric interactions of bulky substituents in the bidentate ligands. [References: 49]

机译：对剑桥结构数据库（CSD）中四坐标Cu I和Cu II配合物的几何结构进行了系统分析，并使用对称变形坐标和主成分分析进行了比较。观察到的立体化学已经在d电子构型，配体排斥和pi键效应方面得到了合理化。结果证实，CSD中的大多数四配位铜（I）络合物采用四面体几何形状，并且由于螯合配体的存在或铜中心并入二聚体或聚合物结构而导致与四面体对称性的偏离。四配位铜（II）配合物通常采用接近方形平面的几何形状。这对于π键很重要的双（螯合物）配合物尤其明显。朝向四面体几何结构的畸变归因于双齿配体中大取代基的空间相互作用。 [参考：49]

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《Acta Crystallographica, Section B. Structural Science》 |2000年第3期|共11页
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Raithby PR.; Allen FH.; Motherwell WDS.; Shields GP.;
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正文语种 eng
中图分类晶体学;
关键词
Cucl42 anions; Electronic-properties; Molecular-structure; Geometry; Symmetry; Tetrachlorocuprate(ii); Classification; Distortion; Polyhedra; Crystal;

机译：Cucl42阴离子;电子性质;分子结构;几何形状;对称性;四氯铜酸盐（ii）;分类;畸变;多面体;晶体;

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Structure correlation study of four-coordinate copper(I) and (II) complexes

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