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Theoretical study of quinolines–I 2 intermolecular interaction and implications on dye‐sensitized solar cell performance
Author(s) -
Kusama Hitoshi,
Sugihara Hideki
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20278
Subject(s) - quinoline , chemistry , intermolecular force , natural bond orbital , mulliken population analysis , dye sensitized solar cell , density functional theory , solar cell , ab initio , computational chemistry , lone pair , photochemistry , molecular orbital , time dependent density functional theory , acetonitrile , hypervalent molecule , population , iodine , electrolyte , molecule , materials science , organic chemistry , optoelectronics , electrode , demography , sociology
The monomer and intermolecular charge‐transfer complexes of 13 different quinoline derivatives with diiodine were studied using ab initio molecular orbital (MO) and density functional theory (DFT) methods. Calculations revealed that the σ* orbital of iodine interacts with the nitrogen lone pair in the quinoline ring. The open‐circuit photovoltage ( V oc ) values of an Ru(II) complex dye‐sensitized nanocrystalline TiO 2 solar cell with an I − /I 3 −redox electrolyte in acetonitrile using quinoline additives were compared to the computational calculations on the intermolecular interaction between quinolines and I 2 . The optimized geometries, frequency analyses, Mulliken population analyses, natural bond orbital (NBO) analyses, and interaction energies indicate that the V oc value of the solar cell is higher when quinoline complexes more favorably interact with I 2 . Therefore, the interaction between the quinoline additives and iodine redox electrolyte is an important factor for controlling dye‐sensitized solar cell performance. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1372–1382, 2005