Kusama, Hitoshi; Arakawa, Hironori; Sugihara, Hideki published the artcile< Density functional study of imidazole-iodine interaction and its implication in dye-sensitized solar cell>, SDS of cas: 1003-21-0, the main research area is imidazole iodine interaction dye sensitized solar cell; charge transfer complex imidazole iodine density functional theory.
The monomer and charge-transfer complexes of 14 different imidazole derivatives with diiodine were studied by a d. functional theory (DFT) method. DFT calculations revealed that the σ* orbital of iodine interacts with the nitrogen lone pair of imidazoles at position 3. The influence of these imidazoles addition on the performance of a bis(tetrabutylammonium)cis-bis(thiocyanato)bis(2,2′-bipyridine-4-carboxylic acid, 4′-carboxylate)ruthenium(II) (N719) dye-sensitized nanocrystalline TiO2 solar cell with an I-/I3- redox electrolyte in acetonitrile was also studied. All of the imidazole derivatives enhanced the open-circuit photovoltage (Voc). The resulting Voc values of solar cell were compared to computational calculations on the interaction between imidazoles and I2 by a DFT method. Optimized geometries, frequency analyses, and interaction energies suggest that the V oc value is higher, the more the imidazole complexes with I2.
Journal of Photochemistry and Photobiology, A: Chemistry published new progress about Bond angle. 1003-21-0 belongs to class imidazoles-derivatives, and the molecular formula is C4H5BrN2, SDS of cas: 1003-21-0.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem