Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 4, Issue 15, Pages 2525-2529Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz401205m
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Funding
- Danish Council for Independent Research - Natural Sciences, NASA [NNX08AD29G]
- NSF [ATM-0934408]
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We have investigated the reaction of the one-carbon stabilized Criegee intermediate (H2COO, 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 (H2CO5) 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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