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Published on: October 18, 2018
Espectro infrarrojo y estructura del dimero de etanol protonado: implicaciones para la movilidad del exceso de
1Institute for Physical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany.
Journal of the American Chemical Society
|August 5, 2004
Resumen
El dimero de etanol protonado es el dimero de etanol.
Área de la Ciencia:
- Química Física es la química física.
- La espectroscopia es una técnica de espectroscopia.
- Química computacional es la química computacional.
Sus antecedentes:
- La deslocalización de protones es crucial en los cables de protones de alcohol.
- Comprender el comportamiento de los protones en pequeños grupos de alcohol informa a los sistemas más grandes.
Objetivo del estudio:
- Para caracterizar espectroscópicamente el etanol protonado aislado dimer.
- Para investigar la deslocalización de protones en complejos N2-microsolvados, (EtOH) 2H+-(N2) n (n=0-2).
Principales métodos:
- Espectroscopia de infrarrojos (IR) para el infrarrojo.
- Teoría funcional de la densidad (DFT) cálculos.
Principales resultados:
- El exceso de protones se comparte por igual en una solvación simétrica (ión tipo Zundel, n = 0, 2).
- El exceso de protones se localiza en una molécula de etanol en una solvación asimétrica (ión tipo Eigen, n=1).
Conclusiones:
- Evidencia espectroscópica para la deslocalización de protones en dímeros de etanol protonado microsolvado.
- La simetría de solvación dicta el intercambio de protones en los bloques de construcción del alambre de protones de alcohol.
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