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A computational study of pyrolysis reactions of lignin model compounds

  • Thomas Elder
Veröffentlicht/Copyright: 4. Mai 2010
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Abstract

Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted β-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free radicals with a closed-shell dilignol are dominated by structures in which extensive electron delocalization occurs.

Keywords: bond dissociation enthalpy; CBS-4m; free radicals; lignin model compounds; pyrolysis
Corresponding author. USDA-Forest Service, Southern Research Station, 2500 Shreveport Highway, Pineville, LA 71360, USA
Received: 2009-10-24
Accepted: 2010-2-1
Published Online: 2010-05-04
Published Online: 2010-05-04
Published in Print: 2010-06-01

©2010 by Walter de Gruyter Berlin New York

Artikel in diesem Heft

  1. Original Papers
  2. Pre-extraction of hemicelluloses and subsequent ASA and ASAM pulping: Comparison of autohydrolysis and alkaline extraction
  3. Effect of drying and rewetting of wood on cellulose molecular packing
  4. Determination of native (wood derived) formaldehyde by the desiccator method in particleboards generated during panel production
  5. A computational study of pyrolysis reactions of lignin model compounds
  6. Energy reduction of refining by cellulases
  7. Macro- and micro-mechanical properties of red oak wood (Quercus rubra L.) treated with hemicellulases
  8. Acoustic emission measurements and lattice simulations of microfracture events in spruce
  9. Impact of organosilicon treatments on the wood-water relationship of solid wood
  10. Analysis of the water vapour sorption behaviour of Sitka spruce [Picea sitchensis (Bongard) Carr.] based on the parallel exponential kinetics model
  11. Effects of modification with glutaraldehyde on the mechanical properties of wood
  12. Effect of glutaraldehyde on water related properties of solid wood
  13. Creep behavior of bamboo under various desorption conditions
  14. Predicting the longitudinal modulus of elasticity of Sitka spruce from cellulose orientation and abundance
  15. Examination of the mode I critical stress intensity factor of wood obtained by single-edge-notched bending test
  16. Potential Brazilian wood species for bows of string instruments
  17. Non-destructive assessment of green density and moisture condition in plantation-grown radiata pine (Pinus radiata D. Don.) by increment core measurements
  18. Development of wood decay in wound-initiated discolored wood of eastern red cedar
  19. The effects of subthreshold loadings of tebuconazole, DDAC, and boric acid on wood decay by Postia placenta
  20. Short Notes
  21. New aspects of residual lignin isolation
  22. Personalia
  23. Horst H. Nimz celebrated his 80th birthday on April 21st, 2010
  24. Meetings
  25. Meetings
https://doi.org/10.1515/hf.2010.086
Schlagwörter für diesen Artikel
bond dissociation enthalpy; CBS-4m; free radicals; lignin model compounds; pyrolysis

Artikel in diesem Heft

  1. Original Papers
  2. Pre-extraction of hemicelluloses and subsequent ASA and ASAM pulping: Comparison of autohydrolysis and alkaline extraction
  3. Effect of drying and rewetting of wood on cellulose molecular packing
  4. Determination of native (wood derived) formaldehyde by the desiccator method in particleboards generated during panel production
  5. A computational study of pyrolysis reactions of lignin model compounds
  6. Energy reduction of refining by cellulases
  7. Macro- and micro-mechanical properties of red oak wood (Quercus rubra L.) treated with hemicellulases
  8. Acoustic emission measurements and lattice simulations of microfracture events in spruce
  9. Impact of organosilicon treatments on the wood-water relationship of solid wood
  10. Analysis of the water vapour sorption behaviour of Sitka spruce [Picea sitchensis (Bongard) Carr.] based on the parallel exponential kinetics model
  11. Effects of modification with glutaraldehyde on the mechanical properties of wood
  12. Effect of glutaraldehyde on water related properties of solid wood
  13. Creep behavior of bamboo under various desorption conditions
  14. Predicting the longitudinal modulus of elasticity of Sitka spruce from cellulose orientation and abundance
  15. Examination of the mode I critical stress intensity factor of wood obtained by single-edge-notched bending test
  16. Potential Brazilian wood species for bows of string instruments
  17. Non-destructive assessment of green density and moisture condition in plantation-grown radiata pine (Pinus radiata D. Don.) by increment core measurements
  18. Development of wood decay in wound-initiated discolored wood of eastern red cedar
  19. The effects of subthreshold loadings of tebuconazole, DDAC, and boric acid on wood decay by Postia placenta
  20. Short Notes
  21. New aspects of residual lignin isolation
  22. Personalia
  23. Horst H. Nimz celebrated his 80th birthday on April 21st, 2010
  24. Meetings
  25. Meetings
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