Synthesis, experimental and DFT studies on the crystal structure, FTIR, 1H NMR and 13C NMR spectra of drivatives of dihydropyridines

Abstract

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.