Planar Tetracoordinate Carbons in Allene-Type Structures

J Phys Chem A. 2021 Apr 15;125(14):3009-3014. doi: 10.1021/acs.jpca.1c02002. Epub 2021 Apr 2.

Abstract

The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E═C═E motif. The magnetic response of the bent E═C═E fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.