An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran

Tetrahydrofuran and its alkylated derivatives of the cyclic ether family are promising future biofuels because of their advantages over other biofuels e.g. ethanol. The reaction of tetrahydrofuran with OH radicals was studied at 800-1340 K and near 1.5 bar. The reaction can proceed via either direct or indirect abstraction pathways in an overall exothermic process. The indirect channel proceeded via an addition-elimination mechanism in which all the stationary points along the reaction pathway were below the energy of the reactants. The THF + OH (R1) reaction proceeded via either direct or indirect H-abstraction from various sites leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF-R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion.