扩展π共轭体系苝酰亚胺衍生物的研究

The perylene bisimides (PBIs) have been intensively investigated in view of their importance as the key component in optoelectronic devices. The extended π-conjugated systems of PBIs derivatives provide a versatile synthetic basis for further functionalization. These PBIs derivatives, which have the improved optoelectronic properties and particular physical and chemical properties, are used in more wide range of applications. A challenge for theoretical and experimental chemistry is exploring the structure-property relationships of the extended π-conjugation derivatives of PBIs. Combined with the time-resolved transient spectrum and optical limiting experiment, the ground and electronic excited states, spectroscopy and nonlinear optical properties of the PBIs derivatives with the extended π-conjugation along the molecular long and short axis will be elucidated by using RI-DFT(D), TDDFT(D) and other quantum chemical methods. The crystal structures and the visible light absorption properties of extended π-conjugation derivatives of PBIs will be explained using TDHF method and dipole-dipole rule. The causes of variation of photophysical and photochemical properties with the π-conjugation extension and the substituents will be determined. The guiding principle will be provided to design and synthesis the novel high performance materials with the special properties.

苝酰亚胺是一类极具研究价值的光电材料。扩展的π共轭体系为苝酰亚胺衍生物进一步的功能化调控提供了更多的选择。其相应的衍生物光电性质得到加强，应用范围更加广阔，而且具有新颖的物理化学性质。探索扩展π共轭体系的苝酰亚胺衍生物结构和性质的关系是化学理论和实验学家共同面临的一个挑战。我们拟选取一系列典型的扩展π共轭体系苝酰亚胺衍生物，以RI-DFT(D)，TDDFT(D)等量子化学计算方法，结合时间分辨瞬态光谱和光学限幅实验，对其基态、激发态、光谱和非线性光学性质进行探讨。进一步把研究扩展到聚集体，用TDHF计算与偶极-偶极相互作用规则相结合的方法，力求获得更真实准确的扩展π共轭体系苝酰亚胺衍生物晶体的光吸收性质。这些研究结果将在深层次上揭示光物理和光化学性质随π共轭体系扩展及取代基而变化的本质，为设计和合成具有新颖结构和特殊性质的高性能材料提供理论指导。

在国家自然科学基金的资助下，我们研究了扩展π共轭体系的苝酰亚胺衍生物。扩展π共轭体系的苝酰亚胺衍生物光电性质得到加强，应用范围更加广阔，而且具有新颖的物理化学性质。探索扩展π共轭体系的苝酰亚胺衍生物结构和性质的关系是化学理论和实验学家共同面临的一个挑战。我们以RI-DFT(D)，TDDFT(D)等量子化学计算方法，结合时间分辨瞬态光谱和光学限幅实验，对其基态、激发态、光谱和非线性光学性质进行探讨，并把研究扩展到双体。这些研究结果在深层次上揭示了光物理和光化学性质随π共轭体系扩展及取代基而变化的本质，为设计和合成具有新颖结构和特殊性质的高性能材料提供理论指导。

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