【摘要】 本文用PPP-SCF-CI法对2-(1或2萘基)苯并噁唑及其Z、E同分异构体的电子结构及紫外光谱进行了理论研究,讨论了各分子的光谱特性,解析了对应于实验的不同异构体紫外吸收光谱,找到了该分子体系的主要生色团,理论计算与实验结果的偏差约在1%以内。这为深入研究苯并噁唑类分子的光物理性质、进一步预测具有更好性能的新型材料提供了理论依据。更多还原

【Abstract】 The electronic structures and UV absorption spectroscopies of 2-(1 or 2 naphthyl) benzoxazoles and those of Z, E isomers were studied by modified PPP-SCF-CI method. We discussed the UV spectral characteristics of compounds investigated, and analyz ed the UV absorption spectra of the isomers, which, correspond with the experiment. We have found out the main chromophore in the molecule. The error of main absorption peak between experiment and theoretical calculation is within one percent, This study gives a good foundation for further research in the spectra characteristics of the series of benzoxazole molecule system.更多还原