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

ANDREA, BAPTISTA; GIBILISCO, RODRIGO G.; VEGA-TEIJIDO, MAURICIO; VENTURA, OSCAR N.; TERUEL, MARIANO A.

CHEMOSPHERE

PERGAMON-ELSEVIER SCIENCE LTD

Año: 2023

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 an FT-IR detection system. The rate coefficients found for oxolan 3-one and 2MTHF-one with •OH radicals (k1 and k2) 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 structures and Fukui indexes employed to determine the reactivity of different sites on the ring. The singularity of the