Planar Tetracoordinate Carbons in Allene-Type Structures.

Meng-Hui WangMesías Orozco-IcLuis Leyva-ParraWilliam TiznadoJorge BarrosoYi-Hong Ding Zhong-Hua Cui Gabriel Merino

Published in: The journal of physical chemistry. A (2021)

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.

Keyphrases

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