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Probando el carbono tetra, penta y hexacoordinado plano en grupos mixtos de carbono y boro

Yong Pei¹, Xiao Cheng Zeng

¹Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

Journal of the American Chemical Society

|February 2, 2008

Resumen

Este estudio explora los carbonos hipercoordinados planos en grupos de carbono-boro, revelando estructuras estables como el carbono tetracoordinado plano en CB4. Los isómeros centrados en boro son generalmente más estables, pero las unidades de hidrocarburos pueden mejorar la estabilidad en nuevos compuestos.

Área de la Ciencia:

Química computacional es la química computacional.
Ciencia de los materiales Ciencia de los materiales.
Química cuántica es la química cuántica.

Sus antecedentes:

Los carbonos hipercoordinados planos desafían las reglas tradicionales de enlace.
La investigación de los carbonos con números de coordinación mayores a cuatro es un área de investigación activa.

Objetivo del estudio:

Estudiar exhaustivamente los carbonos planos tetra, penta y hexacoordinados en grupos de carbono-boro y sus aniones.
Para identificar estructuras estables y candidatos potenciales para la síntesis.

Principales métodos:

Algoritmo de búsqueda global de salto de cuenca.
Optimización de la geometría desde el principio.
Exploración sistemática de los cúmulos de C (m=1-4) B (n=4-8) y sus aniones.

Principales resultados:

Se identificaron numerosas estructuras de carbono planas tetra, penta y hexacoordinadas.
Se informaron nuevas estructuras de carbono hexacoordinadas planas en C2B5 y C2B5...).
Se descubrió una estructura mínima global de carbono tetracoordinado planar altamente estable para CB4.

Conclusiones:

Los isómeros centrados en el boro son generalmente más estables para los carbonos hipercoordinados planos.
Los motivos de boro hipercoordinados planos prevalecen en los isómeros bajos.
El concepto de "hiparenos" ofrece una ruta para estabilizar las unidades de carbono hipercoordinadas planas para futuras síntesis.

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