13th Iranian Physical Chemistry Seminar , 2010-04-06

Title : ( Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase )

Authors: Mohammad Izadyar , E. Esmaili ,

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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). DFT and high level calculations show that propene and imine formation are accordance to a concerted cyclic mechanism. Natural bond orbital analysis (NBO) and atoms in molecule (AIM) procedures show that the reaction follows by a synchronicity value of 90%. Calculated kinetic parameters for the AMN pyrolysis agree with the available experimental results.

Keywords

, Alkyl allyl Amine, Retro-ene reaction, Concerted mechanism, Gas-phase
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@inproceedings{paperid:1017571,
author = {Izadyar, Mohammad and E. Esmaili},
title = {Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase},
booktitle = {13th Iranian Physical Chemistry Seminar},
year = {2010},
location = {Shiraz, IRAN},
keywords = {Alkyl allyl Amine; Retro-ene reaction; Concerted mechanism; Gas-phase kinetics.},
}

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%0 Conference Proceedings
%T Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase
%A Izadyar, Mohammad
%A E. Esmaili
%J 13th Iranian Physical Chemistry Seminar
%D 2010

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