93rd canadaian Chemistry Conference and Exhibition , 2010-05-29

Title : ( Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase )

Authors: Mohammad Izadyar , M. harati ,

Citation: BibTeX | EndNote

A comprehensive computational study on the retro-ene reaction of allyl methyl amine (AMN) was carried out in the gas phase. Theoretical studies were performed using the density functional theory method at the B3LYP/6-31G(d) level of the theory. The results were compared with the single point calculations at the high level of the theory, G3MP2 method. Two mechanisms for this kind of reactions are possible, one of them includes a six-centered cyclic transition state (TS) and the other one is a multisteps process (Free radical mechanism). Theoretical activation parameters confirmed that the reaction follows by a synchronicity value of 90% and agree with the experimental results.

Keywords

, Allyl methyl amine, Pyrolysis, Retro-ene, DFT, Concerted, Asynchronouse, Gas phase, Transition state theory,
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@inproceedings{paperid:1017757,
author = {Izadyar, Mohammad and M. Harati},
title = {Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase},
booktitle = {93rd canadaian Chemistry Conference and Exhibition},
year = {2010},
location = {toronto},
keywords = {Allyl methyl amine; Pyrolysis; Retro-ene; DFT; Concerted; Asynchronouse; Gas phase; Transition state theory; kinetics},
}

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%0 Conference Proceedings
%T Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase
%A Izadyar, Mohammad
%A M. Harati
%J 93rd canadaian Chemistry Conference and Exhibition
%D 2010

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