Theoretical study on the unimolecular decomposition of proline

Title: Theoretical study on the unimolecular decomposition of proline
Creator: Rawadieh, Saleh; Altarawneh, Ibrahem; Alateyat, Heba B.; Altarawneh, Mohammednoor
Relation: Computational and Theoretical Chemistry Vol. 1018, p. 45-49
Publisher Link: http://dx.doi.org/10.1016/j.comptc.2013.05.034
Publisher: Elsevier BV
Resource Type: journal article
Date: 2013
Description: 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.
Subject: proline; amino acids; CBS-QB3; RRKM theory
Identifier: http://hdl.handle.net/1959.13/1295670
Identifier: uon:19097
Identifier: ISSN:2210-271X
Language: eng
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