An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans

Ádám Illés, Zsófia Borbála Rózsa, Ravikumar Thangaraj, Erzsébet Décsiné Gombos, Sándor Dóbé, Binod Giri, Milán Szőri

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1 Scopus citations

Abstract

Rate 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.
Original languageEnglish (US)
Pages (from-to)138698
JournalChemical Physics Letters
Volume776
DOIs
StatePublished - Apr 30 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-11-21
Acknowledgements: This 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).

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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