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Sample records for 4-pyridinedicarbonitrile 3-aminophthalonitrile 4-aminophthalonitrile

  1. Geometries, Electronic Structures, And Spectral Properties Of Some Metal Free Phthalonitrile Derivatives For Enhancement Of The Dye Sensitized Solar Cells

    NASA Astrophysics Data System (ADS)

    Anbarasan, P. M.

    2010-08-01

    New technologies for direct solar energy conversion have gained more attention in the last few years. In particular, Dye Sensitized Solar Cells (DSSCs) are promising in terms of efficiency and low cost [1,2]. Benefited from systematic device engineering and continuous material innovation, a state of the art DSC with a ruthenium sensitizer has achieved a validated efficiency of 11.1%[3] measured under the air mass 1.5 global (AM1.5G) conditions. The optimized geometries of the 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are shown in Fig. 1(a). The frontier molecular orbitals (MO) energies of the dyes 3, 4 Pyridinedicarbonitrile, 3-Nitrophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are shown in Fig. 1(b). The HOMO-LUMO gap of the dye 3, 4 Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile in vacuum is 5.96 eV, 5.54 eV, 5.57 eV, 5.76 eV respectively. The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of dyes 3, 4-Pyridinedicarbonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile were studied by using density functional theory with hybrid functional B3LYP, and the UV-Vis spectra were investigated by using TDDFT methods. The NBO results suggest that 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile 4-Aminophthalonitrile and 4-Methylphthalonitrile are all (D-pi-A) systems. The calculated isotropic polarizability of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is. 85.76, 112.72, 26.63 and 115.13 a.u., respectively. The calculated polarizability anisotropy invariant of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is 74.451, 83.533, 62.653 and 88.526 a.u., respectively. The hyperpolarizabilities of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is 0

  2. Geometries, Electronic Structures, And Spectral Properties Of Some Metal Free Phthalonitrile Derivatives For Enhancement Of The Dye Sensitized Solar Cells

    SciTech Connect

    Anbarasan, P. M.

    2010-08-06

    New technologies for direct solar energy conversion have gained more attention in the last few years. In particular, Dye Sensitized Solar Cells (DSSCs) are promising in terms of efficiency and low cost [1,2]. Benefited from systematic device engineering and continuous material innovation, a state of the art DSC with a ruthenium sensitizer has achieved a validated efficiency of 11.1%[3] measured under the air mass 1.5 global (AM1.5G) conditions.The optimized geometries of the 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are shown in Fig. 1(a). The frontier molecular orbitals (MO) energies of the dyes 3, 4 Pyridinedicarbonitrile, 3-Nitrophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile are shown in Fig. 1(b). The HOMO-LUMO gap of the dye 3, 4 Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile in vacuum is 5.96 eV, 5.54 eV, 5.57 eV, 5.76 eV respectively. The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of dyes 3, 4-Pyridinedicarbonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile were studied by using density functional theory with hybrid functional B3LYP, and the UV-Vis spectra were investigated by using TDDFT methods. The NBO results suggest that 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile 4-Aminophthalonitrile and 4-Methylphthalonitrile are all (D-pi-A) systems. The calculated isotropic polarizability of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is. 85.76, 112.72, 26.63 and 115.13 a.u., respectively. The calculated polarizability anisotropy invariant of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is 74.451, 83.533, 62.653 and 88.526 a.u., respectively. The hyperpolarizabilities of 3, 4-Pyridinedicarbonitrile, 3-Aminophthalonitrile, 4-Aminophthalonitrile and 4-Methylphthalonitrile is 0