新型氮杂2-β萘基苯并噁唑分子设计与光物理性质的研究

为了寻找新的有效光敏材料，设计了一系列新型氮杂2-β萘基苯并恶唑分子，用改进的PPP-SCF-CI方法，对设计分子的第一激发单线态，三线态，振子强度和跃迁矩等光物理性质进行了较为详细的研究，筛选出了一些新型的具有特殊光物理特性的分子，并预测了有可能产生新型氮杂2-β萘基苯并恶唑分子类光敏感功能材料的取代基部位。

Molecular design and photophysic properties investigation of novel nitrogen heteroatom 2-beta-naphthyl-benzoxazoles

Benzoxazoles are compounds having a high fluorescence quantum yield and are used as optical whitening agents, photoluminescents,and active components in dye laser.Recently,much attention has been paid to benzoxazole derivatives because they have important uses such as exhibiting excited state intramolecular proton transfer as well as in photoconducting non-linear optical polymer composites.For the aim of finding new available photosensitive molecules,2-beta-nethylbenzoxazole is focused our attention.A series of nitrogen heteroatom 2-beta-nethylbenzoxazole molecules were designed.The electronic structures of novel designed molecules were analyzed in the previous part of this series works,The photophysical properties of all the novel designed molecules were investigated by modified PPP-SCF-CI method,the influence of molecular first single excited-state energies,the first triple excited-state energies,oscillator strength and transition moment were analyzed in detail when introducing nitrogen heteroatom.In the scopes of all designed molecules,it's concluded that novel designed molecules have similar electronic structure and phtophysical properties with orginal 2-beta-nethylbenzoxazole.In addition,some favorable designed molecules with particular photophysical properties were selected.Furthermore,several special substituted positions of the molecule were discovered,which may produce better new spectral sensitivity characteristic materials.