Synthesis, experimental and dft studies on the crystal structure, ftir, ¹h nmr and 13c nmr spectra of drivatives of dihydropyridines

• LEILA ZARE FEKRI ^[2] ; MOHAMMAD NIKPASSAN ^[1]
  1. [1] Islamic Azad University

     Islamic Azad University

     Irán

     
  2. [2] Payame Noor University Department of Chemistry
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 57, Nº. 4, 2012, págs. 1415-1421
• Idioma: inglés
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• Resumen

  • Several derivatives of dihydropyridines are prepared through the condensation of aldehydes, dimedone and NH4OAc in H2O, in the presence of a catalytic amount of nano-Fe3O4. The crystalline products were characterized by FTIR, ¹H NMR and 13C NMR. Density Functional Theory (DFT) calculations at the B3LYP level is used to optimize the geometries of isolated molecules, and to calculate the, FTIR, ¹H NMR and 13C NMR spectra of selected synthesized compounds. We found that the DFT B3LYP calculated FTIR, ¹H NMR and 13C NMR spectra are in accordance with the experimental data.