| C70NH的结构和光谱的理论研究 |
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| 引用本文： | 王洪霞,郝策,刘颐静,高岩,孟一林.C70NH的结构和光谱的理论研究[J].化学通报,2004,67(3):222-227,233. |
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| 作者姓名： | 王洪霞 郝策 刘颐静 高岩 孟一林 |
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| 作者单位： | 王洪霞（大连理工大学,精细化工国家重点实验室,大连,116012）;郝策（大连理工大学,精细化工国家重点实验室,大连,116012）;刘颐静（大连理工大学,精细化工国家重点实验室,大连,116012）;高岩（大连理工大学,精细化工国家重点实验室,大连,116012）;孟一林（大连理工大学,精细化工国家重点实验室,大连,116012） |
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| 摘 要： | 摘要本文用INDO系列方法对C70NH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C70NH的8种构型的^13CNMR谱。进行了UV-Vis光谱计算，结果表明C70NH主峰与C70一致，并在500nm以上产生特征吸收峰；C70NH与C70。相比将发生UV谱带红移的现象，同时讨论了谱带红移的原因。
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| 关 键 词： | 富勒烯 C70NH 结构 光谱 INDO方法 异构体 稳定性 电荷密度 |
Theoretical Study on Structure and Spectra of C70NH |
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| Wang Hongxia,Hao Ce,Liu Yijing,Gao Yan,Meng Yilin.Theoretical Study on Structure and Spectra of C70NH[J].Chemistry,2004,67(3):222-227,233. |
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| Authors: | Wang Hongxia Hao Ce Liu Yijing Gao Yan Meng Yilin |
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| Abstract: | 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. |
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| Keywords: | C 70NH INDO UV-Vis NMR |
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