TY - JOUR
T1 - An experimental and theoretical kinetic study of the reactions of hydroxyl radicals with tetrahydrofuran and two deuterated tetrahydrofurans
AU - Illés, Ádám
AU - Rózsa, Zsófia Borbála
AU - Thangaraj, Ravikumar
AU - Décsiné Gombos, Erzsébet
AU - Dóbé, Sándor
AU - Giri, Binod
AU - Szőri, Milán
N1 - 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).
PY - 2021/4/30
Y1 - 2021/4/30
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/669309
UR - https://linkinghub.elsevier.com/retrieve/pii/S000926142100381X
UR - http://www.scopus.com/inward/record.url?scp=85105536421&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2021.138698
DO - 10.1016/j.cplett.2021.138698
M3 - Article
SN - 0009-2614
VL - 776
SP - 138698
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -