| C64H6的结构和光谱的理论研究 |
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| 引用本文： | 郝策,滕永文,吴师,赵学庄,唐敖庆,封继康.C64H6的结构和光谱的理论研究[J].化学学报,1997,55(10):948-951. |
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| 作者姓名： | 郝策 滕永文 吴师 赵学庄 唐敖庆 封继康 |
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| 作者单位： | 南开大学化学系;吉林大学理论化学研究所 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 本文用INDO系列方法研究了C64H6的结构与光谱, 表明C64H6有C2v和Cs两种稳定构型, 其中C2v构型能量较低, 讨论其加成及环加成产物对称性的规律并与13C NMR谱的实验结果相结合。计算了两种构型的电子光谱, 对电子跃迁进行了理论指认,并讨论了C64H6谱带红移的原因, 理论计算结果与实验事实基本吻合。
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| 关 键 词： | 碳13核磁共振谱法 微分重叠间忽略近似 富勒烯 |
A theoretical study on the structures and spectra of C64H6 |
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| HAO CE,TENG YONGWEN,WU SHI,ZHAO XUEZHUANG,TANG AOQING,FENG JIKANG.A theoretical study on the structures and spectra of C64H6[J].Acta Chimica Sinica,1997,55(10):948-951. |
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| Authors: | HAO CE TENG YONGWEN WU SHI ZHAO XUEZHUANG TANG AOQING FENG JIKANG |
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| Abstract: | Intermediate neglect of differential overlap (INDO) calculations were used to study two isomers of C64H6: one of C2v symmetry and the other of Cs symmetry. The symmetry of C64H6 was discussed and related to 13C NMR results. The calculated electronic spectrum for C64H6(C2v) is in good agreement with the experimental results. |
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| Keywords: | C13 NMR SPECTROMETRY INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND FULLERENES |
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