Title : ( DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase )
Authors: Mohammad Izadyar , M. R. Gholami ,
Full TextAbstract
Gas phase pyrolysis of allyl n-buthyl sulfide was studied from the theoretical point view. the results show that this reaction may bee proceeds through a concerted or radical mechanism. The Concerted nature of this reaction is confirmed by calculated activation parameters.
Keywords
, Kinetic, mechanism, Allyl n-buthyl Sulfide, Pyrolysis, HF, DFT, Ab initio, Radical, Concerted, TS
@inproceedings{paperid:1017755,
author = {Izadyar, Mohammad and M. R. Gholami},
title = {DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase},
booktitle = {ICCMSE 2004) Conference of Comutational Methods in Science and Engineering)},
year = {2004},
location = {Attica},
keywords = {Kinetic; mechanism; Allyl n-buthyl Sulfide; Pyrolysis; HF; DFT; Ab initio; Radical; Concerted; TS},
}
%0 Conference Proceedings
%T DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase
%A Izadyar, Mohammad
%A M. R. Gholami
%J ICCMSE 2004) Conference of Comutational Methods in Science and Engineering)
%D 2004
