On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study

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On adduct formation and reactivity in the OCS + OH reaction : A combined theoretical and experimental study. / Schmidt, Johan Albrecht; Kyte, Mildrid; Østerstrøm, Freja From; Joelsson, Magnus; Knap, Hasse Christian; Jørgensen, Solvejg; Nielsen, Ole John; Murakami, Tatsuhiro; Johnson, Matthew Stanley.

In: Chemical Physics Letters, Vol. 675, 2017, p. 111-117.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Schmidt, JA, Kyte, M, Østerstrøm, FF, Joelsson, M, Knap, HC, Jørgensen, S, Nielsen, OJ, Murakami, T & Johnson, MS 2017, 'On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study', Chemical Physics Letters, vol. 675, pp. 111-117. https://doi.org/10.1016/j.cplett.2017.03.005

APA

Schmidt, J. A., Kyte, M., Østerstrøm, F. F., Joelsson, M., Knap, H. C., Jørgensen, S., Nielsen, O. J., Murakami, T., & Johnson, M. S. (2017). On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study. Chemical Physics Letters, 675, 111-117. https://doi.org/10.1016/j.cplett.2017.03.005

Vancouver

Schmidt JA, Kyte M, Østerstrøm FF, Joelsson M, Knap HC, Jørgensen S et al. On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study. Chemical Physics Letters. 2017;675:111-117. https://doi.org/10.1016/j.cplett.2017.03.005

Author

Schmidt, Johan Albrecht ; Kyte, Mildrid ; Østerstrøm, Freja From ; Joelsson, Magnus ; Knap, Hasse Christian ; Jørgensen, Solvejg ; Nielsen, Ole John ; Murakami, Tatsuhiro ; Johnson, Matthew Stanley. / On adduct formation and reactivity in the OCS + OH reaction : A combined theoretical and experimental study. In: Chemical Physics Letters. 2017 ; Vol. 675. pp. 111-117.

Bibtex

@article{acb3ba3b4269481188f8d0cd1d0cd06a,
title = "On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study",
abstract = "The OCS + OH reaction occurs either via adduct formation or direct S-abstraction. We investigate OH-oxidation of OCS using quantum chemical methods and find that the OC(OH)S adduct reacts rapidly with O2forming SOOH + CO2. SOOH rapidly dissociates under atmospheric conditions regenerating OH. We interpret earlier experimental results based on monitoring OH-loss, and find that OH-regeneration in presence of O2may explain the insensitivity of the reaction rate to pressure and O2. We calculate a rate constant of 3.52×10-16 cm3 s−1at 10 Torr increasing to 7.20×10-16 cm3 s−1at 700 Torr. In addition we present a new experimental determination of the OCS + OH rate constant of (5.3±3.6)×10-15 cm3 s−1at 296  and 700 Torr using relative-rate technique.",
keywords = "Computational chemistry, Kinetics, OCS, OH, Relative rate, SOOH",
author = "Schmidt, {Johan Albrecht} and Mildrid Kyte and {\O}sterstr{\o}m, {Freja From} and Magnus Joelsson and Knap, {Hasse Christian} and Solvejg J{\o}rgensen and Nielsen, {Ole John} and Tatsuhiro Murakami and Johnson, {Matthew Stanley}",
year = "2017",
doi = "10.1016/j.cplett.2017.03.005",
language = "English",
volume = "675",
pages = "111--117",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - On adduct formation and reactivity in the OCS + OH reaction

T2 - A combined theoretical and experimental study

AU - Schmidt, Johan Albrecht

AU - Kyte, Mildrid

AU - Østerstrøm, Freja From

AU - Joelsson, Magnus

AU - Knap, Hasse Christian

AU - Jørgensen, Solvejg

AU - Nielsen, Ole John

AU - Murakami, Tatsuhiro

AU - Johnson, Matthew Stanley

PY - 2017

Y1 - 2017

N2 - The OCS + OH reaction occurs either via adduct formation or direct S-abstraction. We investigate OH-oxidation of OCS using quantum chemical methods and find that the OC(OH)S adduct reacts rapidly with O2forming SOOH + CO2. SOOH rapidly dissociates under atmospheric conditions regenerating OH. We interpret earlier experimental results based on monitoring OH-loss, and find that OH-regeneration in presence of O2may explain the insensitivity of the reaction rate to pressure and O2. We calculate a rate constant of 3.52×10-16 cm3 s−1at 10 Torr increasing to 7.20×10-16 cm3 s−1at 700 Torr. In addition we present a new experimental determination of the OCS + OH rate constant of (5.3±3.6)×10-15 cm3 s−1at 296  and 700 Torr using relative-rate technique.

AB - The OCS + OH reaction occurs either via adduct formation or direct S-abstraction. We investigate OH-oxidation of OCS using quantum chemical methods and find that the OC(OH)S adduct reacts rapidly with O2forming SOOH + CO2. SOOH rapidly dissociates under atmospheric conditions regenerating OH. We interpret earlier experimental results based on monitoring OH-loss, and find that OH-regeneration in presence of O2may explain the insensitivity of the reaction rate to pressure and O2. We calculate a rate constant of 3.52×10-16 cm3 s−1at 10 Torr increasing to 7.20×10-16 cm3 s−1at 700 Torr. In addition we present a new experimental determination of the OCS + OH rate constant of (5.3±3.6)×10-15 cm3 s−1at 296  and 700 Torr using relative-rate technique.

KW - Computational chemistry

KW - Kinetics

KW - OCS

KW - OH

KW - Relative rate

KW - SOOH

U2 - 10.1016/j.cplett.2017.03.005

DO - 10.1016/j.cplett.2017.03.005

M3 - Journal article

AN - SCOPUS:85015788841

VL - 675

SP - 111

EP - 117

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 176438535