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.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2004年第7期822-824,J005,共4页
Chinese Journal of Organic Chemistry
