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Patrones de enlace por resonancia de la química de los peróxidos: hiperenlace cíclico de tres centros en los
Jeremiah J Wilke1, Frank Weinhold
1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
Journal of the American Chemical Society
|September 7, 2006
Resumen
La unión del fosfadioxirano no es hipervalente. En cambio, la hipercoordinación surge de un nuevo hiperenlace cíclico y lineal de tres centros y cuatro electrones (3c/4e), desafiando las estructuras tradicionales de Lewis.
Área de la Ciencia:
- Química Inorgánica La Química Inorgánica es la química inorgánica.
- Química teórica es la química teórica.
- Química computacional es la química computacional.
Sus antecedentes:
- Se discute la estructura de los intermediarios O(2)PR(3) "fosfadioxirano".
- Las estructuras tradicionales de Lewis sugieren un fósforo hipervalente con cinco enlaces.
- Se han propuesto patrones de enlace no hipervalentes alternativos.
Objetivo del estudio:
- Para investigar la naturaleza de enlace en los fosfadioxiranos.
- Para determinar el papel de la expansión de la capa de valencia frente a la resonancia iónica.
- Para aclarar la hipercoordinación en estas especies inusuales.
Principales métodos:
- Ab initio y densidad híbrida cálculos funcionales.
- Análisis teórico utilizando la Teoría de la Resonancia Natural (TRN).
- Análisis teórico utilizando órbitas de enlace naturales (NBOs).
Principales resultados:
- La verdadera hipervalencia en el fósforo es insignificante en los fosfadioxiranos.
- La hipercoordinación se logra a través de la hiperconexión lineal Pimentel-Rundle 3c/4e.
- Se identificó un patrón de hiperenlace cíclico 3c/4e sin precedentes.
Conclusiones:
- La hipercoordinación del fosfadioxirano se explica por la hiperconexión 3c/4e, no por la hipervalencia d-orbital.
- Los hallazgos desafían las representaciones convencionales de enlace para estas especies.
- El estudio explora las implicaciones para la representación estructural y la nomenclatura.
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