A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide
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Abstract:
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.
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Journal title
volume 7 issue 3
pages 13- 17
publication date 2010-11-01
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