Theoretical study on the unimolecular decomposition of proline

Saleh Rawadieh, Ibrahem Altarawneh, Heba B. Alateyat, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

As a representative model compound for cyclic amino acids in biomass, initial reactions in the decomposition of proline are thoroughly investigated herein. The weakest bond in the proline molecule is found to be the H atom gem to the carboxylic group with a bond dissociation enthalpy of 75.0. kcal/mol. Carboxylation and dehydration channels are found to incur enthalpies of activations at 71.0. kcal/mol and 72.8. kcal/mol; respectively. Calculated pressure-dependent reaction rate constants, i.e.; k (P,. T) values, indicates that water elimination and H elimination from the carbon bearing the carboxylic group dominates the unimolecular decomposition of proline at all temperatures and pressures.

Original languageEnglish
Pages (from-to)45-49
Number of pages5
JournalComputational and Theoretical Chemistry
Volume1018
DOIs
Publication statusPublished - Aug 15 2013
Externally publishedYes

Keywords

  • Amino acids
  • CBS-QB3
  • Proline
  • RRKM theory

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Theoretical study on the unimolecular decomposition of proline'. Together they form a unique fingerprint.

Cite this