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

Ditte Linde Thomsen; Theo Kurten; Solvejg Jørgensen; Timothy J. Wallington; Signe Bang Baggesen; Cecilie Aalling; Henrik Grum Kjærgaard

doi:10.1039/c2cp40795g

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

Ditte Linde Thomsen, Theo Kurten, Solvejg Jørgensen, Timothy J. Wallington, Signe Bang Baggesen, Cecilie Aalling, Henrik Grum Kjærgaard

Department of Chemistry

23 Citations (Scopus)

Abstract

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.

Original language	English
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	37
Pages (from-to)	12992-12999
Number of pages	8
ISSN	1463-9076
DOIs	https://doi.org/10.1039/c2cp40795g
Publication status	Published - 5 Oct 2012

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abstract = "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.",

author = "Thomsen, {Ditte Linde} and Theo Kurten and Solvejg J{\o}rgensen and Wallington, {Timothy J.} and Baggesen, {Signe Bang} and Cecilie Aalling and Kj{\ae}rgaard, {Henrik Grum}",

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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

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SN - 1463-9076

VL - 14

SP - 12992

EP - 12999

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 37

ER -

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

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