噁二唑及其衍生物的光谱分析

噁二唑及其衍生物的光谱分析 DISSECTED SPECTRA OF 5-PHENYL-2-（-PHENYLOXAZOL-） 1,3,4-OXADIAZOLE AND ITS 5-p-SUBSTITUTED PHENYL DERIVATIVES 王曼文 Wang Manwen 1 2 3 first-author 李玉山 1 2 3 罗明道 1 2 3 颜肖慈 1 2 3 河南广播电视大学 河南广播电视大学 TV University of He’nan, Zhengzhou, China, 450003) Li Yushan, Luo Mingdao, Yan Xiaoci TV University of He’nan, Zhengzhou, China, 450003) Li Yushan, Luo Mingdao, Yan Xiaoci 武汉大学化学系,郑州,450003 武汉大学化学系,郑州,450003 ,武汉,430072 ,武汉,430072 用HMO方法计算了5-苯基-2-（2′-苯基噁唑基-5′）1,3,4-噁二唑和5-苯基-2-（5′-苯基噁唑基-2′）1,3,4-噁二唑及其14个衍生物分子的轨道能级、电荷密度等量子化学数据。经拟合,这两类衍生物分子的前线轨道能级差△E分别与有很好的线性关系。讨论了氮原子位置不同对两类衍生物和电荷密度的影响,且预示了56个衍生物的紫外光谱的最大吸收峰波长。 The MO energies and the charges of 5-phenyl-2-（2’phenyl oxazol-5’-）l,3,4-oxadiazole, 5-phenyl-2-（ 5’ -phenyl oxazol-2’ ） 1, 3, 4-oxadiazole and its 5-p-substituted phenyl derivatives were calculated by means of HMO method. The good linear relationship between △E and λmax was obtained. The effect of N atom position onλmax and charges of the rings was discussed. λmax　 of 56 derivatives were predicted. 噁二唑 光谱 轨道能级 oxadiazole spectra MO energy O657.3 1994-05-01 2021-04-01 5