Chemical Physics Letters 776 (2021): 138698.
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.
