A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: <i>trans</i>‐Bent versus Linear Geometry

Abstract

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-iPr2C6H3)2C6H3; 1.83 and 2.15 Å, respectively). This difference is attributed to the additional CrAr′ interactions.