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

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

doi:10.1021/ic801537w

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

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

Authors

Giovanni La Macchia¹, Francesco Aquilante, Valera Veryazov, Björn O Roos, Laura Gagliardi

Affiliation

¹ Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland.

PMID: 19006291
DOI: 10.1021/ic801537w

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.