C_(78)~n(C_(2v))的电子结构和UV谱  

Electronic Structures and UV Spectra of C_(78)~n (C_(2v) )

作　　者：吴师[1] 滕启文[1] 

机构地区：[1]浙江大学化学系,杭州310027

出　　处：《有机化学》2004年第7期822-824,J005,共4页Chinese Journal of Organic Chemistry

摘　　要：用INDO (Intermediateneglectdifferentialoverlap)系列方法对Cn78进行系统研究 .结果表明 ,C78(C2v)比C78(C2v′)稳定 ;Cn78(C2v)和Cn78(C2v′)未发生Jahn Teller畸变 ;Cn78随n绝对值增大 ,体系能量升高 .以优化构型为基础 ,首次计算Cn78电子光谱 ,对电子跃迁进行理论指认 ,讨论Cn78光谱特征吸收与C78相比发生红移的原因 .C n 78 were studied systematically by the INDO (Intermediate neglect differential overlap) method. It was indicated that C 2v isomer of C 78 is more stable than C 2v ′. In C n 78 (C 2v , C 2v ′), Jahn-Teller distortion did not happen. Total energy of C n 78 is raised by the increasing in absolute values of electric charge numbers. Based on the optimized geometries, the electronic spectra of C n 78 were calculated for the first time, electronic transition was assigned theoretically, and the reason of the red-shift of UV bands for C n 78 compared with that of C 78 was discussed.

关 键 词：C^n78 碳笼 C^n78离子 INDO 电子光谱 电子跃迁 电子结构 

分 类 号：O621.1[理学—有机化学]