苯乙炔分子线的理论与实验研究
A joint theoretical and experimental study of phenylene-acetylene molecular wires
摘要：
用含时密度泛函理论（TD-DFT）方法计算了$π$共轭苯乙炔齐聚物的激发态电子结构.理论荧光光谱分析的Frank-Condon活跃的核正常模式，并与实验进行了比较。这些分子的光学吸收和发射光谱的理论和实验结果表明，共轭长度可以显着减少的三键碳链接的构象旋转。这对聚苯乙炔基分子线的电子功能及其在纳米组装中作为电荷/能量管道的可能用途具有严重的影响。
英文摘要：
The excited state electronic structure of $π$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of Frank-Condon active nuclear normal modes and shown to compare well with experiment. Theoretical and experimental results for the optical absorption and emission spectra of these molecules indicate that the conjugation length can be significantly reduced by conformational rotations about the triple-bonded carbon links. This has serious implications on the electronic functionalities of polyphenylene-acetylene based molecular wires and their possible use as charge/energy conduits in nano-assemblies.
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