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Stabilities and Electronic Spectra of C77N+ Isomers
Teng Qiwen*,Wu Shi
Author NameAffiliationE-mail
Teng Qiwen* Department of Chemistry, Zhejiang University, Hangzhou 310027 wuteng@mail.hz.zj.cn 
Wu Shi Department of Chemistry, Zhejiang University, Hangzhou 310027  
Abstract:
All of the possible 21 isomers for C77N+, an isoelectronic molecule of C78, were investigated by the INDO methods based on C78(C2V). It indicates from optimization that the most stable isomer is that the nitrogen atom substitutes C(78) located at the C(78)-C(73) bond passed through by the Y shortest axis and the atoms near the Z longest axis are also easy to substitute, whereas the atoms near the X shortest axis are relatively difficult to substitute. At the same time, C78 was compressed a little and ready to perform the further reaction to form C77 NR at the location of substitution. Electronic spectra of C77N+ were calculated by INDO/SCI method and electronic transition was theoretically assigned. The red shift of absorption peaks for electronic spectra of C77N+ took place compared with that of C78(C2V) because of its narrower LUMO HOMO energy gap. There are great differences in characteristic absorptions among C77N+ isomers, which can be considered as evidence of the formation for each isomer.
Key words:  C77N+, Electronic spectra, INDO
FundProject:
C77N+异构体的稳定性和电子光谱研究
滕启文*,吴师
摘要:
用INDO系列方法对C78(C2V)的等电子体C77N+的所有21种可能异构体进行系统的理论研究.研究结果表明,最稳定异构体是由C78(C2v)沿Y方向椭球短轴所穿过的C(78)-C(73)键上的原子C(78)被N+取代所形成,椭球长轴附近的原子被取代所形成的异构体能量较低,取代位置附近易成为进一步反应的中心.用INDO/SCI方法计算了C77N+电子光谱,表明其吸收峰与C78(C2V)相比发生红移,对特征吸收峰进行了理论指认,讨论吸收峰红移的原因.
关键词:  C77N+  电子光谱  INDO
DOI:10.1088/1674-0068/18/4/559-563
分类号: