Title : ( DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide 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.
@article{paperid:1017561,
author = {Izadyar, Mohammad and N. Zamani},
title = {DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase},
journal = {Finite Elements},
year = {2007},
volume = {1},
number = {1},
month = {January},
issn = {1790-2769},
pages = {159--163},
numpages = {4},
keywords = {Allyl benzyl sulfide; Pyrolysis; Gas phase; Concerted mechanism; DFT; Kinetic Parameters.},
}
%0 Journal Article
%T DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase
%A Izadyar, Mohammad
%A N. Zamani
%J Finite Elements
%@ 1790-2769
%D 2007
