Research Commons
      • Browse 
        • Communities & Collections
        • Titles
        • Authors
        • By Issue Date
        • Subjects
        • Types
        • Series
      • Help 
        • About
        • Collection Policy
        • OA Mandate Guidelines
        • Guidelines FAQ
        • Contact Us
      • My Account 
        • Sign In
        • Register
      View Item 
      •   Research Commons
      • University of Waikato Research
      • Science and Engineering
      • Science and Engineering Papers
      • View Item
      •   Research Commons
      • University of Waikato Research
      • Science and Engineering
      • Science and Engineering Papers
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

      A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants

      Kurten, Theo; Lane, Joseph R.; Jørgensen, Solvejg; Kjaergaard, Henrik G.
      DOI
       10.1021/jp203907d
      Link
       pubs.acs.org
      Find in your library  
      Citation
      Export citation
      Kurten, T., Lane, J.R., Jørgensen, S. & Kjaergaard, H.G. (2011). A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants. The Journal of Physical Chemistry A, 115(31), 8669-8681.
      Permanent Research Commons link: https://hdl.handle.net/10289/5669
      Abstract
      We have studied the oxidation of SO₂ to SO₃ by four peroxyradicals and two carbonyl oxides (Criegee intermediates) using both density functional theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. All the studied peroxyradicals react very slowly with SO₂ due to energy barriers (activation energies) of around 10 kcal/mol or more. We find that water molecules are not able to catalyze these reactions. The reaction of stabilized Criegee intermediates with SO₂ is predicted to be fast, as the transition states for these oxidation reactions are below the free reactants in energy. The atmospheric relevance of these reactions depends on the lifetimes of the Criegee intermediates, which, at present, is highly uncertain.
      Date
      2011
      Type
      Journal Article
      Publisher
      American Chemical Society
      Collections
      • Science and Engineering Papers [3019]
      Show full item record  

      Usage

       
       
       

      Usage Statistics

      For this itemFor all of Research Commons

      The University of Waikato - Te Whare Wānanga o WaikatoFeedback and RequestsCopyright and Legal Statement