Title : ( A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase )
Authors: M.R. Gholami , Mohammad Izadyar ,
Full TextAbstract
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.
Keywords
, Concerted mechanism; Radical mechanism; Retro, ene reaction; Diallyl disulfide; DFT calculation; Homogeneous; Pyrolysis
@article{paperid:1017420,
author = {M.R. Gholami and Izadyar, Mohammad},
title = {A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase},
journal = {Chemical Physics},
year = {2004},
volume = {301},
number = {1},
month = {February},
issn = {0301-0104},
pages = {45--51},
numpages = {6},
keywords = {Concerted mechanism; Radical mechanism; Retro-ene reaction; Diallyl disulfide; DFT calculation; Homogeneous; Pyrolysis},
}
%0 Journal Article
%T A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase
%A M.R. Gholami
%A Izadyar, Mohammad
%J Chemical Physics
%@ 0301-0104
%D 2004
