a theoretical study on cycloaddition of 2-ethyny1-2, 3-dihdrofurane and phenyl azide
نویسندگان
چکیده
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.
منابع مشابه
A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide
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 an...
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عنوان ژورنال:
journal of physical & theoretical chemistryISSN
دوره 7
شماره 3 2010
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