An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans
Rózsa, Zsófia Borbála
Décsiné Gombos, Erzsébet
Online Publication Date2021-04-30
Print Publication Date2021-08
Permanent link to this recordhttp://hdl.handle.net/10754/669309
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AbstractRate coefficient expressions for the reactions of OH radicals with tetrahydrofuran (THF) (1), 2,2,5,5-tetradeutero-tetrahydrofuran (THF–d4) (2) and perdeuterated-tetrahydrofuran (THF–d8) (3) were determined from relative kinetic experiments over the temperature range T = 260–360 K displaying a small negative T-dependence. The following rate coefficients were determined at T = 298 K in 10–11 cm3 molecule–1 s−1: k1 = (1.73 ± 0.23), k2 = (0.85 ± 0.11) and k3 = (0.81 ± 0.12). The experimental k (T) values agree reasonably well with the high-pressure limit rate coefficients obtained from conventional transition state theory using input data from CCSD(T)/cc-pV(T,Q)Z//MP2/aug-cc-pVDZ computations. Standard enthalpies of formation for THF and two product furanyl radicals were also computed and compared with literature.
CitationIllés, Á., Rózsa, Z. B., Thangaraj, R., Décsiné Gombos, E., Dóbé, S., Giri, B. R., & Szőri, M. (2021). An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans. Chemical Physics Letters, 776, 138698. doi:10.1016/j.cplett.2021.138698
SponsorsThis work was supported by the National Research, Development and Innovation Office of Hungary (NVKP_16-2016-1-0045). It was supported also by the EU and the Hungarian State, co-financed by the European Regional Development Fund (GINOP-2.3.4-15-2016-00004 project). M. Sz. gratefully acknowledges the financial support from the János Bolyai Research Scholarship of the Hungarian Academy of Sciences (BO/00113/15/7), and from the New National Excellence Program of the Ministry of Human Capacities (ÚNKP-17-4-III-ME/26). Research reported in this work was also funded by King Abdullah University of Science and Technology (KAUST).
JournalChemical Physics Letters
Except where otherwise noted, this item's license is described as ©2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license.