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Experimental and Theoretical Investigation on the OH + CH3C(O)CH3 Reaction at Interstellar Temperatures (T = 11.7-64.4 K)

Abstract : The rate coefficient, k(T), for the gas-phase reaction between OH radicals and acetone CH3C(O)CH3, has been measured using the pulsed CRESU (French acronym for Reaction Kinetics in a Uniform Supersonic Flow) technique (T = 11.7-64.4 K). The temperature dependence of k(T = 10-300 K) has also been computed using a RRKM-Master equation analysis after partial revision of the potential energy surface. In agreement with previous studies we found that the reaction proceeds via initial formation of two prereactive complexes both leading to H2O + CH3C(O)CH2 by H-abstraction tunneling. The experimental k(T) was found to increase as temperature was lowered. The measured values have been found to be several orders of magnitude higher than k(300 K). This trend is reproduced by calculations, with an especially good agreement with experiments below 25 K. The effect of total gas density on k(T) has been explored. Experimentally, no pressure dependence of k(20 K) and k(64 K) was observed, while k(50 K) at the largest gas density 4.47 × 1017 cm-3 is twice higher than the average values found at lower densities. The computed k(T) is also reported for 103 cm-3 of He (representative of the interstellar medium). The predicted rate coefficients at 10 K surround the experimental value which appears to be very close to that of the low pressure regime prevailing in the interstellar medium. For gas-phase model chemistry of interstellar molecular clouds, we suggest using the calculated value of 1.8 × 10-10 cm3 molecule-1 s-1 at 10 K, and the reaction products are water and CH3C(O)CH2 radicals. © 2019 American Chemical Society.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-02309940
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Submitted on : Wednesday, October 9, 2019 - 4:53:50 PM
Last modification on : Monday, March 2, 2020 - 11:45:38 AM

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S. Blázquez, D. González, A. García-Sáez, M. Antiñolo, A. Bergeat, et al.. Experimental and Theoretical Investigation on the OH + CH3C(O)CH3 Reaction at Interstellar Temperatures (T = 11.7-64.4 K). ACS Earth and Space Chemistry, ACS, 2019, 3 (9), pp.1873-1883. ⟨10.1021/acsearthspacechem.9b00144⟩. ⟨hal-02309940⟩

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