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Gas‐phase kinetics and mechanism of diallyl sulfide thermal decomposition
Author(s) -
Gholami M. R.,
Izadyar M.
Publication year - 2003
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.587
Subject(s) - chemistry , torr , thermal decomposition , kinetics , pyrolysis , cyclohexene , sulfide , decomposition , reaction mechanism , atmospheric temperature range , gas phase , thermodynamics , computational chemistry , organic chemistry , catalysis , physics , quantum mechanics
The gas‐phase kinetics of diallyl sulfide pyrolysis were studied experimentally and theoretically in a static system over the temperature range 433–463 K and a total pressure of 80 Torr in a glass vessel with the free radical inhibitor cyclohexene. The experimental results show that this reaction is homogeneous, unimolecular and follows a first‐order rate law. Theoretical studies at the B3LYP/6–31G* computational level indicate that the elimination reaction proceeds through a six‐centered cyclic transition state and the reaction mechanism is concerted and non‐synchronous. Copyright © 2003 John Wiley & Sons, Ltd.
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