a theoretical study on cycloaddition of 2-ethyny1-2, 3-dihdrofurane and phenyl azide

نویسندگان

seyyed amir siadati

mohammad r. zardoost

mohamad r. emadi toosse

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.

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

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عنوان ژورنال:
journal of physical & theoretical chemistry

ISSN

دوره 7

شماره 3 2010

کلمات کلیدی
[ ' d f t ' , ' k i n e t i c s ' , ' a c t i v a t i o n e n e r g y ' , 1 , 3 , ' d i o l a r c y c l o a d d i t i o n : 2 ' , ' 1 1 t h ) 1 1 ) 1 ' , ' 2 . : 1 ' , ' 1 ) 1 1 1 ) t h o l l i n t n e : p h e n y l n a z i d e ' ]

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