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C77N+异构体的稳定性和电子光谱研究
引用本文:滕启文,吴师.C77N+异构体的稳定性和电子光谱研究[J].化学物理学报,2005,18(4):559-563.
作者姓名:滕启文  吴师
作者单位:浙江大学化学系 杭州310027 (滕启文),浙江大学化学系 杭州310027(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
收稿时间:2004/6/20 0:00:00

Stabilities and Electronic Spectra of C77N+ Isomers
Teng Qiwen and Wu Shi.Stabilities and Electronic Spectra of C77N+ Isomers[J].Chinese Journal of Chemical Physics,2005,18(4):559-563.
Authors:Teng Qiwen and Wu Shi
Institution:Department of Chemistry, Zhejiang University, Hangzhou 310027,Department of Chemistry, Zhejiang University, Hangzhou 310027
Abstract:All of the possible 21 isomers for C_77N~+, an isoelectronic molecule of C_78, were investigated by the INDO methods based on C_78(C_2V). 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, C_78 was compressed a little and ready to perform the further reaction to form C_77 NR at the location of substitution. Electronic spectra of C_77N~+ were calculated by INDO/SCI method and electronic transition was theoretically assigned. The red-shift of absorption peaks for electronic spectra of C_77N~+ took place compared with that of C_78(C_2V) because of its narrower LUMO-HOMO energy gap. There are great differences in characteristic absorptions among C_77N~+ isomers, which can be considered as evidence of the formation for each isomer.
Keywords:C_(77)N~+  Electronic spectra  INDO
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