Electronic Structures and Spectroscopy of Luminescent para‐Phenylenevinylene Oligomers |
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Authors: | Liang DING Yu‐Qi DING Qi‐Wen TENG Ke WANG |
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Affiliation: | 1. Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;2. Department of Mathematics, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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Abstract: | The computational models for a series of PPV (para‐phenylenevinylene) oligomers were formed based on the biphenyl and stilbene structures. These oligomers were optimized using DFT at B3LYP/6‐31G (d) level. On the basis of the optimized geometries, the electronic spectra and 13C NMR spectra were calculated by the INDO/CIS and B3LYP/6‐31G(d) methods, respectively. It indicates that the main absorptions in the electronic spectra are red‐shifted when the oligomer length is increased. The main absorptions in the electronic spectra and the 13C chemical shifts are altered obviously when the substituents on the matrix are changed. |
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Keywords: | para‐phenylenevinylene (PPV) oligomer energy gap red‐shift 13C chemical shift |
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