| C62O3的结构和光谱的理论研究 |
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| 引用本文： | 郝策,唐敖庆.C62O3的结构和光谱的理论研究[J].高等学校化学学报,1996,17(11):1750-1753. |
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| 作者姓名： | 郝策 唐敖庆 |
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| 作者单位： | [1]南开大学化学系 [2]吉林大学理论化学研究所 |
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| 摘 要： | 用ＩＮＤＯ法研究了Ｃ６２Ｏ３的结构与光谱，结果表明，Ｃ６２Ｏ３有Ｃ２０和Ｃ５两种种稳定构型，其中Ｃ２０构型能量较低。利用Ｃ６０的碎片拓扑图讨论基加成及环加成产物对称性的规律，理论计算与＾１３ＣＮＭＲ谱的实验结果相符合。
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| 关 键 词： | 电子光谱 INDO NMR 富勒烯 |
Theoretical Study on the Structure and Spectra of C_(62)O_3 |
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| HAO Ce,TENG Qi-Wen,WU Shi,SHANG Zhen-Feng,ZHAO Xue-Zhuang.Theoretical Study on the Structure and Spectra of C_(62)O_3[J].Chemical Research In Chinese Universities,1996,17(11):1750-1753. |
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| Authors: | HAO Ce TENG Qi-Wen WU Shi SHANG Zhen-Feng ZHAO Xue-Zhuang |
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| Abstract: | INDO calculation was used to study the two structures of C62O3:one of C2v symmetry and the other of Cs symmetry.A patch of topology of C60 was employed to discuss the symmetry of additive and cycloadditive products of C60 and related to 13C NMR results.Stability comparison was made between the devivatives of three-membered and five-membered rings.The calculated electronic spectrum for C62O3 C2v)is in agreement with the experimental results. |
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