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Experimental and theoretical study of the homogeneous, unimolecular gas-phase elimination kinetics of 2-furoic acid

✍ Scribed by Beatriz C. Ramírez; Rosa M. Domínguez; Armando Herize; María Tosta; Tania Cordova; Gabriel Chuchani

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
256 KB
Volume
39
Category
Article
ISSN
0538-8066

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✦ Synopsis

Abstract

The kinetics of the gas‐phase elimination kinetics of CO~2~ from furoic acid was determined in a static system over the temperature range 415–455°C and pressure range 20–50 Torr. The products are furan and carbon dioxide. The reaction, which is carried out in vessels seasoned with allyl bromide and in the presence of the free‐radical suppressor toluene and/or propene, is homogeneous, unimolecular, and follows a first‐order rate law. The observed rate coefficient is expressed by the following Arrhenius equation: log k~1~(s^−1^) = (13.28 ± 0.16) − (220.5 ± 2.1) kJ mol^−1^ (2.303 RT)^−1^. Theoretical studies carried out at the B3LYP/6‐31++G** computational level suggest two possible mechanisms according to the kinetics and thermodynamic parameters calculated compared with experimental values. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 298–306, 2007

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