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Criegee Intermediates React with Ozone

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.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription DOIArticle
Kjaergaard, Henrik G.0000-0002-7275-8297
Kurtén, Theo0000-0002-6416-4931
Wennberg, Paul O.0000-0002-6126-3854
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.
Funding AgencyGrant Number
Danish Council for Independent Research-Natural SciencesUNSPECIFIED
Subject Keywords:Environmental and Atmospheric Chemistry, Aerosol Processes, Geochemistry, and Astrochemistry
Issue or Number:15
Record Number:CaltechAUTHORS:20130830-104625702
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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
Deposited By: Tony Diaz
Deposited On:30 Aug 2013 17:52
Last Modified:10 Nov 2021 04:25

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