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Espectroscopia de infrarrojos de grupos de aniones de bicarbonato hidratado: HCO3 (((((H2O)) (((1-10)

Etienne Garand¹, Torsten Wende, Daniel J Goebbert

¹Department of Chemistry, University of California, Berkeley, California 94720, USA.

Journal of the American Chemical Society

|December 25, 2009

Resumen

Las moléculas de agua hidran preferentemente la fracción de CO2 del anión bicarbonato, formando estructuras de anillo estables. Los grupos más grandes desarrollan una segunda capa de hidratación, evitando el grupo hidroxilo, lo que influye en los espectros de bicarbonato acuoso.

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 comprensión de las interacciones entre iones y moléculas es crucial para la dinámica de la solvación.
El bicarbonato es una especie clave en los sistemas biológicos y ambientales.
La espectroscopia infrarroja analiza la estructura molecular y los enlaces.

Objetivo del estudio:

Para investigar la estructura de solvación de grupos de bicarbonato con agua.
Para asignar las características espectrales observadas utilizando cálculos de estructura electrónica.
Para comprender las tendencias en la hidratación gradual del anión bicarbonato.

Principales métodos:

Espectroscopia de disociación de fotones múltiples por infrarrojos (IRMPD). espectroscopia de disociación de fotones múltiples por infrarrojos (IRMPD).
Cálculos de la estructura electrónica (MP2/6-311+G)
Análisis de isómeros de racimo y asignaciones espectrales.

Principales resultados:

Las moléculas de agua se unen preferentemente a la fracción de CO2 del bicarbonato.
Se observa un motivo de anillo de cuatro miembros estable hasta n = 4 racimos.
Las segundas conchas de hidratación y las redes agua-agua se forman en n>=6.6.
La unión al grupo hidroxilo es fuertemente desfavorable.

Conclusiones:

La disolución gradual de bicarbonato muestra una clara preferencia por el sitio de CO2 .
Los motivos de hidratación observados proporcionan información sobre la espectroscopia de bicarbonato acuoso.
Los datos computacionales y experimentales coinciden en las principales tendencias estructurales y vinculantes.

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