Planar Tetracoordinate Carbons in Allene-Type Structures.

J Phys Chem A

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km. 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yucatán, México.

Published: April 2021


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Article Abstract

The exhaustive exploration of the potential energy surfaces of CEM (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.

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http://dx.doi.org/10.1021/acs.jpca.1c02002DOI Listing

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