Kjaergaard, Henrik G. and Kurtén, Theo and Nielsen, Lasse B. and Jørgensen, Solvejg and Wennberg, Paul O. (2013) Criegee Intermediates React with Ozone. Journal of Physical Chemistry Letters, 4 (15). pp. 2525-2529. ISSN 1948-7185. doi:10.1021/jz401205m. https://resolver.caltech.edu/CaltechAUTHORS:20130830-104625702
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Abstract
We have investigated the reaction of the one-carbon stabilized Criegee intermediate (H_2COO, formaldehyde oxide) with ozone, theoretically, using high level coupled cluster ab initio methods. Key to the reactivity of the Criegee intermediate with ozone is the strongly exothermic formation of an intermediate consisting of five oxygen and one carbon atoms (H_2CO_5) in a six-membered ring structure. This intermediate proceeds via a spin-allowed route over two transition states with low energy barriers to form molecular oxygen and formaldehyde. The reaction may contribute to the loss of these biradicals in the atmosphere.
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| Additional Information: | © 2013 American Chemical Society. Received: June 11, 2013; Accepted: July 18, 2013; Published: July 18, 2013. We are grateful to Rasmus Faber and Sten Rettrup for helpful discussions. We thank The Danish Council for Independent Research - Natural Sciences, NASA (NNX08AD29G), and the NSF (ATM-0934408) for funding and the Danish Center for Scientific Computing (DCSC) and CSC Finland for computer resources. | |||||||||
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| Subject Keywords: | Environmental and Atmospheric Chemistry, Aerosol Processes, Geochemistry, and Astrochemistry | |||||||||
| Issue or Number: | 15 | |||||||||
| DOI: | 10.1021/jz401205m | |||||||||
| Record Number: | CaltechAUTHORS:20130830-104625702 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20130830-104625702 | |||||||||
| Official Citation: | Criegee Intermediates React with Ozone Henrik G. Kjaergaard, Theo Kurtén, Lasse B. Nielsen, Solvejg Jørgensen, and Paul O. Wennberg The Journal of Physical Chemistry Letters 2013 4 (15), 2525-2529 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 41027 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Tony Diaz | |||||||||
| Deposited On: | 30 Aug 2013 17:52 | |||||||||
| Last Modified: | 10 Nov 2021 04:25 |
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