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No-planaridad en el aluminio y el galio tricoordinados: estructuras cíclicas para X3Hn(m) (X = B, Al, Ga)
Gantasala N Srinivas1, Anakuthil Anoop, Eluvathingal D Jemmis
1Department of Chemistry, University of Alabama at Birmingham, Birmingham, Alabama 35294, USA.
Journal of the American Chemical Society
|December 25, 2003
Resumen
Los estudios teóricos revelan que las estructuras del boro (B) difieren significativamente de los elementos más pesados como el aluminio (Al) y el galio (Ga) en las especies X3Hn. Los arreglos no planos y los pares solitarios en átomos pesados son comunes para los hidritos de Al y Ga.
Área de la Ciencia:
- Química computacional es la química computacional.
- Química inorgánica y inorgánica.
- Química teórica es la química teórica.
Sus antecedentes:
- Investigar las estructuras y energías de las especies aniónicas, neutras y catiónicas de X3Hn es crucial para comprender la unión química y la reactividad.
- Estudios anteriores a menudo se centraban en los elementos más ligeros, dejando el comportamiento de los elementos más pesados del grupo 13 menos explorados.
Objetivo del estudio:
- Investigar teóricamente las estructuras y energías de X3H3(2-), X3H4-, X3H5 y X3H6+ para X = Boro (B), Aluminio (Al) y Galio (Ga).
- Para comparar las preferencias estructurales y las tendencias de estabilidad entre estos elementos.
- Identificar nuevos motivos estructurales y características de enlace en los hidritos más pesados del grupo 13.
Principales métodos:
- Cálculos de la Teoría Funcional de Densidad (DFT) utilizando la funcional B3LYP con el conjunto base 6-311G.
- Búsquedas de estructuras globales y locales para identificar mínimos en las superficies de energía potencial.
- Cálculo de la energía de estabilización de resonancia (ESR) utilizando ecuaciones isodémicas.
Principales resultados:
- Las estructuras mínimas globales para el boro (B) no eran mínimas globales para el aluminio (Al) y el galio (Ga).
- Los elementos más pesados (Al, Ga) exhibieron un mayor número de mínimos (7, 6, 8 para X3H3(2-), X3H4-, X3H5 respectivamente) en comparación con el boro (B).
- Los arreglos de hidrógeno no planos y el predominio de pares solitarios en los átomos pesados prevalecieron para las especies Al y Ga. Se observó una disposición piramidal tricoordinada en Al y Ga en X3H4-(2g).
- La influencia de la pi-delocalización disminuyó de X3H3(2-) a X3H6+ para Al y Ga.
Conclusiones:
- El paisaje estructural de las especies X3Hn diverge significativamente entre el boro (B) y los elementos más pesados (Al, Ga).
- La protonación de los mínimos X3H3(2-) proporciona una vía para generar estructuras de energía mínima para X3H4-, X3H5 y X3H6+.
- El estudio revela uniones y características estructurales únicas en los hidritos de Al y Ga, desafiando la intuición química convencional.
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