Abstract
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•Tetrahydrofuran (THF) reacts with a high rate coefficient with OH radicals.•Substitution of H for D reduces the rate coefficient by a factor of two.•The reactions of OH with THF, THF-d4 and THF-d8 have small negative T-dependences.•H-abstraction from the β-position is a minor channel at and around room temperature.•CCSD(T)-based conventional TST computations agree reasonably well with experiment.
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.