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Nuevas vías mecanicistas para la química Criegee-Water en la interfaz aire/agua

Chongqin Zhu^1,2, Manoj Kumar¹, Jie Zhong¹

¹Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.

Journal of the American Chemical Society

|August 11, 2016

Resumen

La reacción del intermedio Criegee más pequeño (CH2OO) con el agua es significativamente más rápida en las interfaces aire/agua que en la fase gaseosa. Este estudio revela nuevas vías de reacción, impactando la química atmosférica en las nubes y los aerosoles.

Área de la Ciencia:

Química de la atmósfera
La cinética química
Química computacional

Sus antecedentes:

Los intermediarios Criegee son cruciales en la química troposférica.
Sus reacciones con los grupos de agua son clave, pero los efectos de aerosoles / nubes son poco estudiados.

Objetivo del estudio:

Investigar las reacciones CH2OO con agua en fase gaseosa y en las interfaces aire/agua.
Elucidar los mecanismos de reacción y la cinética en las interfaces.

Principales métodos:

Cálculos químicos cuánticos desde el principio.
Simulaciones dinámicas de la mecánica cuántica/mecánica molecular (QM/MM) con fuerza amortiguada adaptativa.

Principales resultados:

La reacción del CH2OO con el agua en las interfaces es de 2 a 3 órdenes de magnitud más rápida (en picosegundos) que en la fase gaseosa.
Mecanismos intermediados por la estructura de bucle y por etapas identificados en la interfaz.
El mecanismo escalonado no requiere una estructura de bucle y forma HOCH2OOH.

Conclusiones:

Las interfaces de agua aceleran drásticamente las reacciones intermedias de Criegee.
Nuevos conocimientos mecanicistas sobre las reacciones CH2OO en las interfaces aire/agua.
Los hallazgos alientan estudios experimentales sobre la química Criegee en las nubes.

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