posted on 2008-12-15, 00:00authored byGiovanni La Macchia, Francesco Aquilante, Valera Veryazov, Björn O. Roos, Laura Gagliardi
Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr−Cr bond, 1.80 Å, is among the shortest CrI−CrI 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.