Resumen
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.
Idioma original | Inglés |
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Páginas (desde-hasta) | 3009-3014 |
Número de páginas | 6 |
Publicación | The journal of physical chemistry. A |
Volumen | 125 |
N.º | 14 |
DOI | |
Estado | Publicada - 15 abr. 2021 |
Áreas temáticas de ASJC Scopus
- Química física y teórica