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Issue 108, 2014
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Kinetics and mechanism of diallyl sulfoxide pyrolysis; a combined theoretical and experimental study in the gas phase

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Abstract

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allyl alcohol and thioacrolein were detected as the major products during a unimolecular reaction. Experimental kinetic studies were carried out via a static system under the pressure of 21–55 torr and temperature of 435.2–475.1 K. Based on the experiments, the reaction is homogeneous and proceeds through a zwitterionic intermediate. Computational studies at the DFT (B3LYP) and QCISD(T) levels with 6-311++G(d,p) basis set indicated a two-step concerted pathway as the possible route. Comparison between the experimental and theoretical activation parameters for the most probable path confirmed a good agreement.

Graphical abstract: Kinetics and mechanism of diallyl sulfoxide pyrolysis; a combined theoretical and experimental study in the gas phase

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Publication details

The article was received on 28 Sep 2014, accepted on 07 Nov 2014 and first published on 14 Nov 2014


Article type: Paper
DOI: 10.1039/C4RA11403E
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 62809-62816
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    Kinetics and mechanism of diallyl sulfoxide pyrolysis; a combined theoretical and experimental study in the gas phase

    M. Izadyar and M. R. Gholami, RSC Adv., 2014, 4, 62809
    DOI: 10.1039/C4RA11403E

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