Spectroscopic units in conjugated polymers: A quantum chemically founded concept?
Spectroscopic units in conjugated polymers: A quantum chemically founded concept?
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DOI：
10.1021/jp037332l
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发表时间：
2004-05-20
影响因子：
3.3
通讯作者：
Pullerits, T
中科院分区：
文献类型：
--
作者：
Beenken, WJD;Pullerits, T
在共轭聚合物中，光谱单元属于链的不同空间段的概念，这是负责聚合物的光谱性质，已被用来解释光谱异质性和（福斯特型）跳跃转移的激发迁移。在目前的工作中，我们研究了可能的机制，分段聚噻吩光谱单元使用量子化学方法（ZINDO）。我们发现，静态的几何缺陷，如扭结或扭转不导致显着的本地化的激发态的某个部分。因此，我们建议，由于原子核和电子自由度之间的相互作用的激发的动态本地化是负责的光谱单位的形成。
In conjugated polymers the concept of spectroscopic units belonging to different spatial segments of the chain, which are responsible for the spectroscopic properties of the polymer, has been used to explain the spectral heterogeneity and the excitation migration by (Forster type) hopping transfer. In the present work we study the possible mechanism of segmentation of polythiophene into spectroscopic units by using quantum-chemical methods (ZINDO). We found that static geometric defects such as kinks or torsions do not result in a significant localization of the excited states to a certain segment. Hence, we propose that a dynamic localization of excitation due to the interaction between the nuclear and electronic degrees of freedom is responsible for the formation of the spectroscopic units.