Resumen de Investigation into the regiochemistry of some pyrazoles derived from 1, 3-dipolar cycloaddition of acrylonitrile with some nitrilimines: Theoretical and experimental studies

Farid Moeinpour, Mehdi Bakavoli, Abolghasem Davoodnia, Ali Morsali

• 1,3-dipolar cycloaddition between acrylonitrile and two N-(4-substituted)phenyl-C-(4-chlorophenyl)nitrilimines which were generated in situ afforded the new pyrazoles. The regiochemistry and reactivity of these reactions has been investigated on the basis of density functional theory (DFT) -based reactivity indexes and activation energy calculations. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.