A Theoretical Investigation of Kinetics and Mechanism of Aza-Cope Rearrangement

Subject Areas : Journal of Physical & Theoretical Chemistry

M. R Zardoost ¹ , S. A. Radati ² , H. Davoudi ³ , M. R. Gholami ⁴ , H. Aghaei ⁵

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Received: 2015-05-23 Accepted : 2015-05-23 Published : 2010-02-01

Keywords: DFT, Kinetics, Aza-Cope rearrangement, Activation parameters,

Abstract :

A theoretical study of the kinetic and mechanism of 3-aug-Cope rearrangement in gas phase was performed usingDET methods at B3LYP levels of theory with 6-3114iG(d,p) bass set at 298.I5K. Equilibrium moleculargeometries and harmonic vibrational frequencies of the reactant, transition state Did product were calculated. Then,rate constant and activation thermodynamics parameters were calculated and the results showed a fairly goodagreement with experimental results that cited in the reference 25. These calculations indicated that the reactionproceeds through an asynchronous concerted mechanism.

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A Theoretical Investigation of Kinetics and Mechanism of Aza-Cope Rearrangement