Title : ( A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine )
Authors: Mohammad Izadyar , E. Esmaili , M. Harati ,
Full TextAbstract
A density functional theoretical (DFT) study has been carried out at the B3LYP=6 – 31G(d) level on the gas-phase retro-ene reaction of allyl methyl amine (AMN). The results were compared with single point calculations at a high level of the theory, using the G3MP2 method. Two mechanisms for this kind of reaction are possible, one involves a six-membered cyclic transition state (TS) and the other is a multistep, free radical mechanism. Both DFT and high level calculations show that propene and imine formation are in accordance with a concerted cyclic mechanism. Natural bond orbital analysis (NBO) and atoms-inmolecule (AIM) procedures show that the reaction achieves a synchronicity value of 90%. The calculated kinetic parameters for AMN pyrolysis agree with the available experimental results.
Keywords
, allyl methyl amine, pyrolysis, gas phase, concerted mechanism, DFT, retro-ene reaction, synchronicity
@article{paperid:1020125,
author = {Izadyar, Mohammad and E. Esmaili and M. Harati},
title = {A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine},
journal = {Progress In Reaction Kinetics And Mechanism},
year = {2011},
volume = {36},
number = {1},
month = {February},
issn = {1468-6783},
pages = {63--72},
numpages = {9},
keywords = {allyl methyl amine; pyrolysis; gas phase; concerted mechanism;
DFT; retro-ene reaction; synchronicity},
}
%0 Journal Article
%T A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine
%A Izadyar, Mohammad
%A E. Esmaili
%A M. Harati
%J Progress In Reaction Kinetics And Mechanism
%@ 1468-6783
%D 2011
