The matrix infrared spectra of fulvenone (C5H4=C=O) and its thermal decomposition products

N. Genossar, T. K. Ormond, J. H. Baraban

Research output: Contribution to journalArticlepeer-review

Abstract

The matrix IR absorbance spectra of fulvenone, a reactive intermediate in the pyrolysis of lignin, and three of its thermal dissociation products were recorded and analysed using a flash pyrolysis microreactor and ab initio calculations. The predicted spectra of fulvenone, penta-1,2-diene-4-yne, penta-1,3-diyne, and n- (Formula presented.) matched well with the experimentally observed transitions, and are in good agreement with existing literature data. The cyclic (Formula presented.) isomer, cyclopentadienylidene, could not be conclusively identified, suggesting that fulvenone is the last relatively stable cyclic species in this pyrolytic chain of reactions. The evolution of the IR data with increasing extent of the pyrolysis shows a gradual trend of dissociation of complex organic molecules towards highly unsaturated hydrocarbons. The isomer-specific analysis by IR assignments of these pyrolytic pathways helps pave the way for further study of biomass thermal reactions, towards possible uses of biomass as a renewable source of energy.

Original languageEnglish
Article numbere1961907
JournalMolecular Physics
Volume119
Issue number21-22
DOIs
StatePublished - 1 Jan 2021

Keywords

  • Spectroscopy
  • ab initio
  • biomass pyrolysis
  • matrix IR
  • microreactor

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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