Kinetic parameters for H abstraction from the serine amino acid molecule

Mubarak Al-Kwradi, Labeeb Ali, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The Serine compound signifies an important model entity of polar amino acids species in various categories of biomass. The presence of adjacent amino and hydroxyl groups is expected to afford this molecule distinct fragmentation pathways. Comprehending the decomposition chemistry of serine (and other amino acids) is of a crucial important in the pursuit to minimize emission of notorious nitrogen-bearing species during thermal treatment of biomass. This contribution provides thermo-kinetic parameters for H abstraction from the five distinct sites in the serine molecule; namely amine's, secondary's, hydroxyl's, and α C[sbnd]H hydrogen atoms by the abundant radical species in the pyrolytic/oxidative environments (H, CH3, NH2, OH, and HO2). For all considered radicals, it is illustrated that reactions of these five radicals predominantly ensue through abstraction of the α C[sbnd]H's hydrogen atoms. Nonetheless, computed reaction rate constants also disclose that abstraction from the secondary's H site becomes important as the temperature increases. Outcomes provided herein could be deployed in formulating robust kinetic models that account for the nitrogen transformation chemistry in energy recovery of biomass.

Original languageEnglish
Article number114176
JournalComputational and Theoretical Chemistry
Volume1225
DOIs
Publication statusPublished - Jul 2023

Keywords

  • Amino acids
  • DFT
  • Reaction rate constants
  • Serine

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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