Atmospheric oxidation of furanones by ?OH and ?Cl radicals: In situ FTIR rate coefficient determinations, SAR and theoretical studies

BAPTISTA ANDREA

CHEMOSPHERE

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2023 p. 139500 - 139500

0045-6535

as-phase kinetics of the overall reactions of ?OH and ?Cl radicals with the dihydrofuran-3(2H)-one (oxolan-3-one) and dihydro-2-methyl-3(2H)-furanone (2MTHF-3-one) were studied at 298 K and atmospheric pressure.The rate coefficients were determined using the relative method in a 480 L multipass glass reactor coupled to anFT-IR detection system. The rate coefficients found for oxolan 3-one and 2MTHF-one with ?OH radicals (k1 andk2) and with ?Cl atoms (k3 and k4) at 298 K and atmospheric pressure (in cm3 molecule−1 s−1) were: k1 =(1.86 ± 0.29) × 10−11, k2 = (2.64 ± 0.47) × 10−11, k3= (1.15 ± 0.28) × 10 −10, and k4 =(1.34 ± 0.32) × 10−10, respectively. Reactivity trends were estimated by comparison with other similar structuresand Fukui indexes employed to determine the reactivity of different sites on the ring. The singularity of thereaction with ?OH was assessed by computational studies which showed the formation of several stable hydrogenbonded comp