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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 唑分子类光敏感功能材料的取代基部位
In order to find a new effective photosensitive material, a series of novel aza 2 - β - naphthylbenzobisoxazole molecules were designed. The first excitation singlet, triplet state, oscillator Intensity and moment of light were studied in detail.Several new molecules with special photophysical properties were screened and it was predicted that the new aza-2-naphthylbenzothiazole molecular light Substituent sites for sensitive functional materials