A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase

A combined theoretical and experimental kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied in a static system over the temperature range of 586.7–621.2 K and a total pressure of 72 Torr in the presence of cyclohexene as radicals inhibitor. The experimental res...

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Bibliographic Details
Published in:Chemical physics 2004-05, Vol.301 (1), p.45-51
Main Authors: Gholami, M.R., Izadyar, M.
Format: Article
Language:English
Subjects:
Concerted mechanism
DFT calculation
Diallyl disulfide
Homogeneous
Pyrolysis
Radical mechanism
Retro-ene reaction
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Summary:A combined theoretical and experimental kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied in a static system over the temperature range of 586.7–621.2 K and a total pressure of 72 Torr in the presence of cyclohexene as radicals inhibitor. The experimental results show that the reaction is homogeneous, unimolecular and proceeds through a radical mechanism. Theoretical calculations at the B3LYP level using the 6-31G*, 6-31++G** and 6-311++G** basis sets confirm the radical mechanism for the diallyl disulfide pyrolysis. The calculated kinetic and activation parameters especially at the B3LYP/6-31G* level are in good agreement with the experimental data.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2004.02.019