Planar pentacoordinate carbon in a 16-electron neutral CCu2Be3H4 cluster

Planar hypercoordination in carbon is a fascinating area, which departs from the usual view of coordination geometry in carbon. Herein, we propose a planar pentacoordinate carbon species in the global minimum of the CCu2Be3H4 cluster. The cluster is a 16-electron species that is thermodynamically and kinetically very stable. Bonding analyses reveal 2 & pi;/6 & sigma; double aromaticity in the cluster. A low-energy isomerization pathway also reveals that the cluster has a sufficient lifetime for its experimental detection.

Automated summary

Planar hypercoordination in carbon is observed in the CCu2Be3H4 cluster, which exhibits a planar pentacoordinate carbon species as the global minimum. The cluster is a 16-electron species that is thermodynamically and kinetically very stable. Bonding analyses reveal the presence of 2π/6σ double aromaticity in the cluster. A low-energy isomerization pathway indicates a sufficient lifetime for experimental detection of the cluster.