论文部分内容阅读
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。
In this paper, the electronic structures and UV spectra of 2- (1 or 2 naphthyl) benzoxazoles and their Z, E isomers have been studied theoretically by PPP-SCF-CI. The spectral properties of the molecules have been discussed , The UV spectra of different isomers corresponding to the experiment were analyzed, and the main chromophore of the molecular system was found. The deviation between the theoretical calculation and experimental results was less than 1%. This provides a theoretical basis for further study of the photophysical properties of benzoxazole molecules and further prediction of new materials with better properties.