Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study - IPR - Physique Moléculaire Accéder directement au contenu
Article Dans Une Revue Atmosphere Année : 2022

Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study

Résumé

Monoterpenes are the most essential reactive biogenic volatile organic compounds. Their removal from the atmosphere leads to the formation of oxygenated compounds, such as nopinone (C9H14O), one of the most important first-generation beta-pinene oxidation products that play a pivotal role in environmental and biological applications. In this study, experimental and theoretical rate coefficients were determined for the gas-phase reaction of nopinone with hydroxyl radicals (OH). The absolute rate coefficient was measured for the first time using a cryogenically cooled cell along with the pulsed laser photolysis-laser-induced fluorescence technique at 298 K and 7 Torr. The hydrogen abstraction pathways were found by using electronic structure calculations to determine the most favourable H-abstraction position. Pathway 5 (bridgehead position) was more favourable, with a small barrier height of -1.23 kcal/mol. The rate coefficients were calculated based on the canonical variational transition state theory with the small-curvature tunnelling method (CVT/SCT) as a function of temperature. The average experimental rate coefficient (1.74 x 10(-11) cm(3) molecule(-1) s(-1)) was in good agreement with the theoretical value (2.2 x 10(-11) cm(3) molecule(-1) s(-1)). Conclusively, the results of this study pave the way to understand the atmospheric chemistry of nopinone with OH radicals.
Fichier principal
Vignette du fichier
atmosphere-13-01247-v2.pdf (1.83 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03796698 , version 1 (04-10-2022)

Licence

Paternité

Identifiants

Citer

Gisele El Dib, Mano Priya Angappan, Senthilkumar Lakshmipathi. Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study. Atmosphere, 2022, 13 (8), pp.1247. ⟨10.3390/atmos13081247⟩. ⟨hal-03796698⟩
53 Consultations
35 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More