La Macchia Giovanni, Aquilante Francesco, Veryazov Valera, Roos Björn O, Gagliardi Laura
Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland.
Inorg Chem. 2008 Dec 15;47(24):11455-7. doi: 10.1021/ic801537w.
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.
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。
