Reactions initiated by Ozone and Carbonyl oxides

Main Research line: Atmospheric Chemistry
Main Researcher: Josep M. Anglada

Ozone (O3) plays a dual role. In the stratosphere ozone protects living organisms from harmful solar radiation but in the troposphere it acts as a pollutant in a way that its concentration is one of the items to measure atmospheric pollution worldwide.

Ozone is a greenhouse gas and therefore it contributes to climate change. In the troposphere, ozone reacts with radicals such as HOx (HO + HO2)1-3 or NO and with alkenes among others.

What we do
We are very interested in knowing, predicting and rationalizing the reactivity of ozone. For instance, in the particular case of the alkene ozonolysis, ozone reacts with alkenes following the Criegee mechanism producing a carbonyl oxide intermediate (R1R2COO) and a corresponding aldehyde. Carbonyl oxides are very reactive intermediates and can decompose unimolecularly yielding OH radicals, CO2 or organic acids or they can react with other atmospheric trace gases producing H2O2 or being precursors of the aerosol formation. The reactions involving these species are an active area of research in atmospheric chemistry.

Potential energy surface and electronic features of the reaction between ozone and hydroxyl radical. (J. Phys. Chem. A,  2007, 111, 976)

Potential energy surface and electronic features of the reaction between ozone and hydroxyl radical. (J. Phys. Chem. A, 2007, 111, 976)

Related publications

J. M. Anglada, R. Crehuet and J. M. Bofill, The Ozonolysis of Ethylene. A Theoretical Study on the Gas Phase Reaction Mechanism., Chem. -Eur. J, 1999, 5, 1809-1821

Dieter Cremer, Ramon Crehuet and Josep Anglada, The Ozonolysis of Acetylene – A Quantum Chemical Investigation, J. Am. Chem. Soc, 2001, 123, 6127-6141

R. Crehuet, J. M. Anglada and J.M. Bofill, The tropospheric formation of hydroxymethyl hydroperoxide, formic acid, H2O2 and OH from carbonyl oxide in presence of water vapour. A theoretical study on the reaction mechanism., Chem. -Eur. J., 2001, 7, 2227-2235

J. M. Anglada, P. Aplincourt, J. M. Bofill, D. Cremer., Atmospheric formation of OH radicals from the alkene ozonolysis under humit conditions, ChemPhysChem, 2002, 2, 215-221

Alex Mansergas and Josep M. Anglada, The Gas-Phase Reaction between O3 and HO Radical. A Theoretical Study, ChemPhysChem, 2007, 8, 1534-1539

J. M. Anglada, J. González, and M. Torrent-Sucarrat, Effect of the Substituents on the Reactivity of Carbonyl Oxides. A Theoretical study on the Reaction of Substituted Carbonyl Oxides with Water., Phys. Chem. Chem. Phys, 2011, 13, 13034 - 13045

Josep M Anglada, Gerald J Hoffman, Lyudmila V Slipchenko, Marilia TC Martins-Costa, Manuel F Ruiz-López, Joseph S Francisco, The Atmospheric Significance of Water Clusters and Ozone-Water Complexes, J. Phys. Chem. A, 2013, 117, 10381 - 10396

Josep M Anglada, Santiago Olivella, Albert Solé, The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere, Phys. Chem. Chem. Phys, 2013, 15, 18921-18933

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