| C60O结构和电子光谱的理论研究 |
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| 引用本文： | 封继康 滕启文. C60O结构和电子光谱的理论研究[J]. 高等学校化学学报, 1995, 16(7): 1088-1092 |
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| 作者姓名： | 封继康 滕启文 |
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| 作者单位： | 吉林大学化学系，吉林大学化学系，吉林大学化学系 理论化学研究所，长春130023，理论化学研究所，长春130023，理论化学研究所，长春130023 |
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| 基金项目： | 国家自然科学基金吉林大学理论化学计算国家重点实验室，分子光谱与分子结构开放实验室资助 |
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| 摘 要： | 用ＩＮＤＯ系列方法研究Ｃ６０Ｏ的两种结构：一是桥氧加在２个六元环之间的键上为Ｃ２ｖ构型；另一个是桥氧加在１个五元环和１个六元环之间的键上为Ｃｓ构型。计算表明，从总能量、ＨＯＭＯ－ＬＵＭＯ能级差和光谱性质看，Ｃ６０Ｏ的稳定构型都应是Ｃ２ｖ构型，该Ｃ２ｖ异构体具有环氧结构（桥Ｃ１５－Ｃ３０键长为０．１５１８ｎｍ，键序为０．８７４４），其电子光谱计算结果与实验值较好地符合。
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| 关 键 词： | 电子光谱 碳60 INDO法 |
A Theoretical Study of the Structures and Electronic Spectrum of C_(60)O |
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| FENG Ji-Kang,TENG Qi-Wen,SUN Jia-Zhong. A Theoretical Study of the Structures and Electronic Spectrum of C_(60)O[J]. Chemical Research In Chinese Universities, 1995, 16(7): 1088-1092 |
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| Authors: | FENG Ji-Kang TENG Qi-Wen SUN Jia-Zhong |
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| Abstract: | The INDO series methods are used to study the two structures of C60O: one is C2v, geometry with a bridging oxygen across the bond between two fused six-membered rings in C60; the othor is C, geometry with a bridging oxygen across the bond betweena five- and a six-membered rings. From the calculated results (including total energy, HOMO-LUMO gap and the spectral character), the most stable isomer of C60O should be the C2v geometry. Our calculations also showed that this C2v isomer has an epoxide-like structure (bridging C15 -C30 = 0. 1518 nm, bond-order= 0. 8744). The calculated results of electronic spectrum of the C2v geometry are in good accordance with experimental results. |
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| Keywords: | C60O(C2v) C60O(C3) Electronic spectra |
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