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

TY - JOUR

T1 - On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

AU - Thomsen, Ditte Linde

AU - Kurten, Theo

AU - Jørgensen, Solvejg

AU - Wallington, Timothy J.

AU - Baggesen, Signe Bang

AU - Aalling, Cecilie

AU - Kjærgaard, Henrik Grum

PY - 2012/10/5

Y1 - 2012/10/5

N2 - The gas phase hydrogen abstraction reaction between OH and CY 2XH, 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.

AB - The gas phase hydrogen abstraction reaction between OH and CY 2XH, 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.

U2 - 10.1039/c2cp40795g

DO - 10.1039/c2cp40795g

M3 - Journal article

C2 - 22903308

SN - 1463-9076

VL - 14

SP - 12992

EP - 12999

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 37

ER -