Planar pentacoordinate carbon in a 16-electron neutral CCu2Be3H4 cluster

Abstract

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 2π/6σ double aromaticity in the cluster. A low-energy isomerization pathway also reveals that the cluster has a sufficient lifetime for its experimental detection.