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|Title:||Conformational analysis (ab initio HF/3-21G*) and optical properties of poly(thiophene-phenylene-thiophene) (PTPT)||Authors:||Pan, J.-F.
|Issue Date:||2-Sep-2002||Citation:||Pan, J.-F., Chua, S.-J., Huang, W. (2002-09-02). Conformational analysis (ab initio HF/3-21G*) and optical properties of poly(thiophene-phenylene-thiophene) (PTPT). Chemical Physics Letters 363 (1-2) : 18-24. ScholarBank@NUS Repository. https://doi.org/10.1016/S0009-2614(02)00934-X||Abstract:||The optical properties of two series of thiophene-based polymers are interpreted by torsion analysis. When approached by the calculated HOMO/LUMO energy gaps of model molecules, the wavelength shifts from solutions to films are reasonable in cyclohexyl-substituted series but not in hexyl-substituted series, indicating that solid packing force plays a more important role in the former than in the latter. The lengths of hexyl and cyclohexyl groups on bithiophene segment are the dominant factor that determines the distance of co-facial chain packing which affects the conformation of the polymer chain. In both series the photoluminescence (PL) efficiency increases as the equilibrium torsion angle decreases. © 2002 Published by Elsevier Science B.V.||Source Title:||Chemical Physics Letters||URI:||http://scholarbank.nus.edu.sg/handle/10635/55395||ISSN:||00092614||DOI:||10.1016/S0009-2614(02)00934-X|
|Appears in Collections:||Staff Publications|
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