A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Seyyed Amir Siadati ¹ , Mohammad R. Zardoost ² , Mohamad R. Emadi Toosse ³

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تاریخ دریافت : 1394/03/09 تاریخ پذیرش : 1394/03/09 تاریخ انتشار : 1389/08/10

کلید واژه: DFT, Kinetics, Activation energy, 1, 3- Diolar Cycloaddition: 2-1,

چکیده مقاله :

A theoretical study of the kinetics and mechanism of second-order intermolecular C.) cloadd it ion of 2-Ethyny1-2,3-Dihydrofurane and Phenyl Azide was performed using DFT method at 101.111 le) cl of theory with 6-31 PrEG(d,p) basis set at 298.15K. Equilibrium molecular geometries and harmonic ) ihrational frequencies ofthe reactants, transition state, and product were calculated. The kinetic and thermod. mimic parameters of thereaction were investigated. These calculations indicated that the reaction proceeds through a synchronousconcerted mechanism.