Title : ( A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase )
Authors: Mohammad Izadyar , N. Zamani ,
Full TextAbstract
Theoretical study on the pyrolysis of allyl benzyl sulfide was carried out in the gas phase using the DFT method at the B3LYP/6-31G(d) level of the theory. Two possible mechanisms were studied, one of them includes a six-centered cyclic transition state and the other one is a multi steps process (Free radical mechanism). Theoretical results show that propene and thiobezaldehyde formation are accordance to a concerted mechanism. The reaction progress was followed by means of natural bond analysis. Calculated kinetic parameters for the studied reaction agree with the available experimental results.
Keywords
, Allyl benzyl sulfide, Pyrolysis, Gas phase, Concerted mechanism, DFT, Kinetic Parameters.
@inproceedings{paperid:1017756,
author = {Izadyar, Mohammad and N. Zamani},
title = {A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase},
booktitle = {7th WSEAS Int. Conf. on APPLIED COMPUTER and APPLIED COMPUTATIONAL SCIENCE (ACACOS 08)},
year = {2008},
location = {Hangzhou},
keywords = {Allyl benzyl sulfide; Pyrolysis; Gas phase; Concerted mechanism; DFT; Kinetic Parameters.},
}
%0 Conference Proceedings
%T A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase
%A Izadyar, Mohammad
%A N. Zamani
%J 7th WSEAS Int. Conf. on APPLIED COMPUTER and APPLIED COMPUTATIONAL SCIENCE (ACACOS 08)
%D 2008
