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Issue 37, 2012
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On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

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Abstract

The gas phase hydrogen abstraction reaction between OH and CY2XH, where X = H, F, OH, or NH2 and Y = H, CH3 or F, in the absence and presence of a single water molecule is investigated using both density function theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. We find that a single water molecule could have a catalytic effect at low temperatures possible in laboratory experiments, but does not seem to catalyze these reactions at 298 K, and will not play a role under relevant atmospheric conditions.

Graphical abstract: On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

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Supplementary files

Article information


Submitted
13 Mar 2012
Accepted
03 Jul 2012
First published
03 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12992-12999
Article type
Paper

On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

D. L. Thomsen, T. Kurtén, S. Jørgensen, T. J. Wallington, S. B. Baggesen, C. Aalling and H. G. Kjaergaard, Phys. Chem. Chem. Phys., 2012, 14, 12992
DOI: 10.1039/C2CP40795G

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