Searching for Systems with Planar Hexacoordinate Carbons
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Fecha
2023-03
Profesor/a Guía
Facultad/escuela
Idioma
en
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Título del volumen
Editor
MDPI
Nombre de Curso
Licencia CC
CC BY 4.0 Attribution 4.0 International Deed
Licencia CC
https://creativecommons.org/licenses/by/4.0/
Resumen
Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species. © 2023 by the authors.
Notas
Indexación: Scopus
Palabras clave
Chemical Bonding Analysis, DFT Computations, Global Minima, Kinetic Stability, Planar Hexacoordinate Carbon
Citación
Atoms. Volume 11, Issue 3. March 2023. Article number 56
DOI
10.3390/atoms11030056