A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine

Author:

Izadyar Mohammad1,Esmaili Effat2,Harati Mohammad3

Affiliation:

1. Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, I. R. Iran

2. Department of Chemistry, Ganobad University of Payam Noor, Khorasan-e-Razavi, Iran

3. Department of Chemistry and Biochemistry, University of Windsor, Ontario, Canada N9B 3P4

Abstract

A density functional theory (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-in-molecule (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.

Publisher

SAGE Publications

Subject

Physical and Theoretical Chemistry

Reference29 articles.

1. BrownR. F. C. (1980) In: WassermanR. H. (ed.) Pyrolytic methods in organic chemistry, Academic Press, New York, 229.

2. Die En-Reaktion

3. Ene and retro-ene reactions in group 14 organometallic chemistry

4. Intramolecular pericyclic reactions of acetylenic compounds

5. GholamiM. R., and IzadyarM. (2002) Proc. 6th Iranian Physical Chemistry Seminar, Urmia University, Iran, 31.

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