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      SYNTHESIS, EXPERIMENTAL AND DFT STUDIES ON THE CRYSTAL STRUCTURE, FTIR, ¹H NMR AND 13C NMR SPECTRA OF DRIVATIVES OF DIHYDROPYRIDINES

      research-article
      ,
      Journal of the Chilean Chemical Society
      Sociedad Chilena de Química
      dihydropyridines, nano-Fe3O4, FTIR, DFT, B3LYP, NMR

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          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.

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          Synthesis and optical properties of pyrrolo[3,2-b]pyrrole-2,5(1H,4H)-dione (iDPP)-based molecules.

          We describe the synthesis and photophysical properties of a series of derivatives of pyrrolo[3,2-b]pyrrole-2,5(1H,4H)-dione-3,6-diyl (iDPP) linked to two oligothiophenes of variable length (nT). The iso-DPP-oligothiophenes (iDPPnTs) differ from the common pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione-3,6-diyl-oligothiophene analogues (DPPnTs) by a different orientation of the two lactam rings in the bicyclic iDPP unit compared to DPP. In contrast to the highly fluorescent DPPnTs, the new isomeric iDPPnTs exhibit only very weak fluorescence. We demonstrate with the help of quantum-chemical calculations that this can be attributed to a different symmetry of the lowest excited state in iDPPnT (A in C2 symmetry) compared to DPPnTs (B) and the corresponding loss in oscillator strength of the lowest energy transition. Upon extending the oligothiophene moiety in the iDPPnTs molecules, the charge transfer character of the lowest A excited state becomes more pronounced. This tends to preclude high fluorescence quantum yields even in extended iDPPnTs systems.
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            A Chemist’s Guide to Density Functional Theory

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              Gaussian03, Revision B.05

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                Author and article information

                Journal
                jcchems
                Journal of the Chilean Chemical Society
                J. Chil. Chem. Soc.
                Sociedad Chilena de Química (Concepción, , Chile )
                0717-9707
                2012
                : 57
                : 4
                : 1415-1421
                Affiliations
                [01] Tehran orgnamePayame Noor University orgdiv1Department of Chemistry Iran
                [02] Rasht orgnameIslamic Azad University orgdiv1Department of Chemistry Iran Nikpassand@ 123456iaurasht.ac.ir
                Article
                S0717-97072012000400017 S0717-9707(12)05700417
                10.4067/S0717-97072012000400017
                a1802fa6-648a-4f8a-9b8a-5b2355cb9ef9

                This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

                History
                : 30 November 2011
                : 06 August 2012
                Page count
                Figures: 0, Tables: 0, Equations: 0, References: 19, Pages: 7
                Product

                SciELO Chile


                DFT,B3LYP,NMR,dihydropyridines,nano-Fe3O4,FTIR
                DFT, B3LYP, NMR, dihydropyridines, nano-Fe3O4, FTIR

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