Title : ( Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase )
Authors: Mohammad Izadyar , Mohammad Reza Gholami ,
دانلود فایل برای اعضای دانشگاهAccess to full-text not allowed by authors
Abstract
A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allylalcohol and Thioacrolein were detected as the major products during a unimolecular reaction. Experimental kinetic studies were carried out via a static system over 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.
Keywords
Diallyl sulfoxide; Gas Phase; kinetics; Mechanism; DFT; QCISD(T); Homogeneous
@article{paperid:1044353,
author = {Izadyar, Mohammad and Mohammad Reza Gholami},
title = {Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase},
journal = {RSC Advances},
year = {2014},
volume = {4},
number = {108},
month = {November},
issn = {2046-2069},
pages = {62809--62816},
numpages = {7},
keywords = {Diallyl sulfoxide; Gas Phase; kinetics; Mechanism; DFT; QCISD(T); Homogeneous},
}
%0 Journal Article
%T Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase
%A Izadyar, Mohammad
%A Mohammad Reza Gholami
%J RSC Advances
%@ 2046-2069
%D 2014
