Kinetics and mechanism of the Cl-initiated oxidation of 4-tert-butylcyclo- hexanone at atmospheric conditions: Reactivity, SARs and fate of the alkoxy radicals formed

ANDREA BAPTISTA

ATMOSPHERIC ENVIRONMENT

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2023 vol. 294 p. 119475 - 119475

1352-2310

he rate coefficient of the gas-phase reaction of 4-tert-butylcyclohexanone (4-TBCH)with Cl atoms was determined by the relative method in a teflon collapsible chamber with GC-FID detection to be k 4-TBCH = (2.84±0.40) ×10 -10 and in a glass photoreactor with in situ FT-IR detection to be k 4-TBCH = (2.74±0.64) ×10 -10 . As an average value of the GC/FID and FT-IR techniques, it is recommended k 4-TBCH = (2.79±0.34) ×10 -10 (all values in cm 3 molecule -1 s -1 ) in at 298K and 760 Torr. Reactivity trends were developed with respect to the nature and position of the substituents in the cycle of the Volatile Organic Compounds (VOCs) compared. On the other hand, Structure Activity Relationship (SAR) were performed and compared with the kinetic data obtained in the present work and used to predict the more favorable site of H abstraction in the cyclic ketone.In addition, the products formed under atmospheric conditions were identified for the first time by SPME / GC-MS and FT-IR detection.