On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals.
The gas phase hydrogen abstraction reaction between OH and CY(2)XH, where X = H, F, OH, or NH(2) and Y = H, CH(3) 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.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
Ditte Linde
DL
Thomsen
Theo
T
Kurtén
Solvejg
S
Jørgensen
Timothy J
TJ
Wallington
Signe Bang
SB
Baggesen
Cecilie
C
Aalling
Henrik G
HG
Kjaergaard