Theoretical study of quinolines-I(2) intermolecular interaction and implications on dye-sensitized solar cell performance
(c) 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1372-1382, 2005.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 13 vom: 15. Okt., Seite 1372-82 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1372-1382, 2005. 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 sigma* 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 |
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| Beschreibung: | Date Completed 07.09.2005 Date Revised 01.08.2005 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |