最短的铬-铬键之一的键长和键级。

Bond length and bond order in one of the shortest Cr-Cr bonds.

作者信息

La Macchia Giovanni, Aquilante Francesco, Veryazov Valera, Roos Björn O, Gagliardi Laura

机构信息

Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland.

出版信息

Inorg Chem. 2008 Dec 15;47(24):11455-7. doi: 10.1021/ic801537w.

DOI:10.1021/ic801537w

PMID:19006291

Abstract

Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 A, is among the shortest Cr(I)-Cr(I) bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.

摘要

对R-二亚胺二铬化合物进行的多组态量子化学计算证实，1.80埃的Cr-Cr键是最短的Cr(I)-Cr(I)键之一。然而，两个Cr原子之间的键只是一个四重键而非五重键。该键如此短的原因必须归因于NCCN配体部分的张力。