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Open AccessArticle
Experimental and Theoretical Study of the Reaction of F2 with Thiirane
1
Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS, 45071 Orléans, France
2
IMT Nord Europe, Institut Mines-Télécom, Univ. Lille, Centre for Energy and Environment, F-59000 Lille, France
3
Univ. Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers Atomes et Molécules, F-59000 Lille, France
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(15), 3636; https://doi.org/10.3390/molecules29153636 (registering DOI)
Submission received: 5 July 2024
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Revised: 29 July 2024
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Accepted: 30 July 2024
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Published: 31 July 2024
Abstract
The kinetics of the F2 reaction with thiirane (C2H4S) was studied for the first time in a flow reactor combined with mass spectrometry at a total helium pressure of 2 Torr and in the temperature range of 220 to 800 K. The rate constant of the title reaction was determined under pseudo-first-order conditions, either monitoring the kinetics of F2 or C2H4S consumption in excess of thiirane or of F2, respectively: k1 = (5.79 ± 0.17) × 10−12 exp(−(16 ± 10)/T) cm3 molecule−1 s−1 (the uncertainties represent precision of the fit at the 2σ level, with the total 2σ relative uncertainty, including statistical and systematic errors on the rate constant being 15% at all temperatures). HF and CH2CHSF were identified as primary products of the title reaction. The yield of HF was measured to be 100% (with an accuracy of 10%) across the entire temperature range of the study. Quantum computations revealed reaction enthalpies ranging from −409.9 to 509.1 kJ mol−1 for all the isomers/conformers of the products, indicating a strong exothermicity. Boltzmann relative populations were then established for different temperatures.
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MDPI and ACS Style
Bedjanian, Y.; Roose, A.; Vallet, V.; Romanias, M.N.
Experimental and Theoretical Study of the Reaction of F2 with Thiirane. Molecules 2024, 29, 3636.
https://doi.org/10.3390/molecules29153636
AMA Style
Bedjanian Y, Roose A, Vallet V, Romanias MN.
Experimental and Theoretical Study of the Reaction of F2 with Thiirane. Molecules. 2024; 29(15):3636.
https://doi.org/10.3390/molecules29153636
Chicago/Turabian Style
Bedjanian, Yuri, Antoine Roose, Valérie Vallet, and Manolis N. Romanias.
2024. "Experimental and Theoretical Study of the Reaction of F2 with Thiirane" Molecules 29, no. 15: 3636.
https://doi.org/10.3390/molecules29153636
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