7. Challenges in the Computation of Rate Constants for Lignin Model Compounds

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Ariana Beste1 and
  2. A. C. Buchanan III2

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch7

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Beste, A. and Buchanan, A. C. (2011) Challenges in the Computation of Rate Constants for Lignin Model Compounds, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch7

Author Information

  1. 1

    Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA

  2. 2

    Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • computation of rate constants, lignin model compounds;
  • thermal decomposition of β-O-4 model compounds;
  • relative rate constants and error cancellation

Summary

This chapter contains sections titled:

  • Lignin: A Renewable Source of Fuels and Chemicals

  • Mechanistic Study of Lignin Model Compounds

  • Computational Investigation of the Pyrolysis of β-O-4 Model Compounds

  • Case Studies: Substituent Effects on Reactions of Phenethyl Phenyl Ethers

  • Conclusions and Outlook

  • Acknowledgments

  • Appendix Summary of Kinetic Parameters

  • References