Density functional theory study of the concerted pyrolysis mechanism for lignin models

  • Authors: Elder, Thomas; Beste, Ariana
  • Publication Year: 2014
  • Publication Series: Scientific Journal (JRNL)
  • Source: American Chemical Society Energy and Fuels, 28:5229-5235.
  • DOI: 10.1021/ef5013648

Abstract

ABSTRACT: Studies on the pyrolysis mechanisms of lignin model compounds have largely focused on initial homolytic cleavage reactions. It has been noted, however, that concerted mechanisms may also account for observed product formation. In the current work, the latter processes are examined and compared to the former, by the application of density functional theory calculations to fully substituted lignin models. Results show that activation energies for the concerted reactions are somewhat lower than the bond dissociation energies of the homolysis reactions. Kinetic analysis revealed that the concerted pathway is the retro-ene fragmentation mechanism.

  • Citation: Elder, Thomas; Beste, Ariana 2014. Density functional theory study of the concerted pyrolysis mechanism for lignin models. American Chemical Society Energy and Fuels, 28:5229-5235. 7 p.
  • Posted Date: September 17, 2014
  • Modified Date: May 8, 2015
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