Density functional study of alkylpyridine-iodine interaction and its implications in the open-circuit photovoltage of dye-sensitized solar cell was written by Kusama, Hitoshi;Sugihara, Hideki. And the article was included in Solar Energy Materials & Solar Cells in 2006.Formula: C8H11N This article mentions the following:
A d. functional theory (DFT) method was used to study the monomer and intermol. charge-transfer complexes of 22 different alkylpyridines with diiodine. DFT calculations revealed that the σ* orbital of iodine interacts with the nitrogen lone pair in pyridines. The open-circuit photovoltage (Voc) values 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–/I–3 redox electrolyte in acetonitrile using alkylpyridines additive were compared to computational calculations on the interaction between pyridines and I2 by a DFT method. The optimized geometries, frequency analyses, Mulliken population analyses, and interaction energies suggest that the Voc value of the solar cell is higher, the more alkylpyridine complexes with I2. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Formula: C8H11N).
2-Isopropylpyridine (cas: 644-98-4) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Reduced pyridines, namely tetrahydropyridines, dihydropyridines and piperidines, are found in numerous natural and synthetic compounds. The synthesis and reactivity of these compounds have often been driven by the fact many of these compounds have interesting and unique pharmacological properties. Formula: C8H11N