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

Gholami, M. R ; Sharif University of Technology | 2004

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2004.02.019
  3. Publisher: 2004
  4. Abstract:
  5. 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. © 2004 Elsevier B.V. All rights reserved
  6. Keywords:
  7. Concerted mechanism ; DFT calculation ; Diallyl disulfide ; Homogeneous ; Pyrolysis ; Radical mechanism ; Retro-ene reaction
  8. Source: Chemical Physics ; Volume 301, Issue 1 , 2004 , Pages 45-51 ; 03010104 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0301010404000862