Finite Elements, ( ISI ), Volume (1), No (1), Year (2007-1) , Pages (159-163)

Title : ( DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase )

Authors: Mohammad Izadyar , N. zamani ,

Citation: BibTeX | EndNote

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
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@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.},
}

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%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

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