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Ruptura concertada de enlaces de hidrógeno mediante túneles cuánticos en el prisma hexámero de agua

Jeremy O Richardson¹, Cristóbal Pérez², Simon Lobsiger²

¹Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Department of Chemistry, Durham University, South Road Durham DH1 3LE, UK.

Science (New York, N.Y.)

|March 19, 2016

Resumen

El estudio revela rotaciones engranadas en grupos de hexámeros de agua, que implican la ruptura de dos enlaces de hidrógeno. Esto ofrece información sobre la dinámica del agua líquida y el hielo, potencialmente aplicable al agua interfacial.

Área de la Ciencia:

Química Física
Física Química
Espectroscopia

Sus antecedentes:

Las fuerzas intermoleculares en los grupos de agua reflejan las del agua líquida y el hielo a granel.
Los hexámeres de agua son los grupos más pequeños que exhiben redes de enlaces de hidrógeno 3D.
Los espectros de rotación proporcionan información sobre las interacciones moleculares.

Objetivo del estudio:

Para investigar la dinámica del prisma hexámero de agua.
Para entender la naturaleza de las fuerzas intermoleculares en los grupos de agua.
Para explorar nuevos movimientos de túnel en sistemas de enlace de hidrógeno.

Principales métodos:

Espectroscopia rotacional de alta resolución de grupos de hexámero de agua.
Simulaciones cuánticas para interpretar los patrones de división espectral.
Análisis de los movimientos de rotación con y sin engranajes.

Principales resultados:

Patrones de división observados en las transiciones de rotación del prisma hexámero de agua.
Las simulaciones cuánticas confirmaron las rotaciones engranadas y antiengranadas de los pares de moléculas de agua.
Identificó un nuevo movimiento que implica la ruptura concertada de dos enlaces de hidrógeno.

Conclusiones:

El movimiento engranado en hexámeres de agua proporciona una nueva perspectiva sobre la dinámica de enlaces de hidrógeno.
Estos hallazgos mejoran nuestra comprensión de las fuerzas intermoleculares en el agua.
Movimientos similares pueden ocurrir en sistemas de agua interfacial y confinada.

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