Planar Tetracoordinate Carbons in Allene-Type Structures

Meng Hui Wang, Mesías Orozco-Ic, Luis Leyva-Parra, William Tiznado, Jorge Barroso, Yi Hong Ding, Zhong Hua Cui, Gabriel Merino

Research output: Contribution to journalArticlepeer-review

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 fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.

Original languageEnglish
Pages (from-to)3009-3014
Number of pages6
JournalThe journal of physical chemistry. A
Volume125
Issue number14
DOIs
Publication statusPublished - 15 Apr 2021

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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