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vol.56 número4SYNTHESIS OF 1-BENZYL-3-[4-(ARYL-1-PIPERAZINYL) CARBONYL]-1H-INDOLES: NOVEL LIGANDS WITH POTENTIAL D4 DOPAMINERGIC ACTIVITYCERIMETRIC DETERMINATION OF FOUR ANTIHYPERTENSIVE DRUGS IN PHARMACEUTICAL PREPARATIONS índice de autoresíndice de assuntospesquisa de artigos
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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

MOEINPOUR, FARID; BAKAVOLI, MEHDI; DAVOODNIA, ABOLGHASEM  e  MORSALI, ALI. INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES. J. Chil. Chem. Soc. [online]. 2011, vol.56, n.4, pp.870-874. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072011000400010.

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.

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