(Figure Presented) High five: Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two CrI units in the model complex [PhCrCrPh]. The Cr-Cr (1.75 Å) and Cr-Ph (2.02 Å) bonds are shorter than those in the recently reported compound [Ar′CrCrAr′] (Ar′ = 2,6-(2,6-iPr2C 6H3)2C6H3; 1.83 and 2.15 Å, respectively). This difference is attributed to the additional Cr-Ar′ interactions.
- Ab initio calculations
- Density functional calculations
- Metal-metal interactions
- Multiple bonds