C_(70)NH的结构和光谱的理论研究  

Theoretical Study on Structure and Spectra of C_(70)NH

作　　者：王洪霞[1] 郝策[1] 刘颐静[1] 高岩[1] 孟一林[1] 

机构地区：[1]大连理工大学精细化工国家重点实验室,大连116012

出　　处：《化学通报》2004年第3期222-227,233,共7页Chemistry

摘　　要：本文用 INDO系列方法对 C70 NH的 8种异构体构型进行计算 ,结果表明最稳定的构型是N原子加在 C3 — C3 键和 C4— C4键上形成具有 CS对称性且不开环的三元环结构。研究了这两种最稳定构型的电荷分布 ,指出了 C70 NH的 8种构型的13 C NMR谱。进行了 UV- Vis光谱计算 ,结果表明 C70 NH主峰与 C70 一致 ,并在 5 0 0 nm以上产生特征吸收峰 ;C70 NH与 C70 相比将发生 UV谱带红移的现象 。INDO method was used to study the structure and stability of eight types of C 70NH isomers. The most stable isomers with N atom added to the C 3-C 3 bond and C 4-C 4 bond, possess Cs symmetry and closed-ring structure. The charge distribution on C atoms of the both isomers was studied. 13C NMR spectrums of eight types of C 70NH isomers were discussed. The calculated UV-Vis spectrums show that the main absorption of C 70NH is resembled to C 70 and C 70NH has its typical absorption above 500 nm. The reason that the UV-Vis spectrum of C 70NH is red-shift compared with C 70 was rationalized.

关 键 词：富勒烯 C70NH 结构 光谱 INDO方法 异构体 稳定性 电荷密度 

分 类 号：O641.1[理学—物理化学]