| C78O异构体的电子结构和光谱 |
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| 引用本文： | 滕启文,吴师,解明华.C78O异构体的电子结构和光谱[J].化学物理学报(中文版),2006,19(3):223-226. |
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| 作者姓名： | 滕启文 吴师 解明华 |
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| 作者单位： | 浙江大学化学系,杭州,310027;浙江大学化学系,杭州,310027;浙江大学化学系,杭州,310027 |
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| 摘 要： |
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| 关 键 词： | C78O 电子光谱 INDO |
Electronic Structures and Spectra of Isomers for C78O |
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| Qi-wen Teng,Shi Wu,Ming-hua Xie.Electronic Structures and Spectra of Isomers for C78O[J].化学物理学报(中文版),2006,19(3):223-226. |
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| Authors: | Qi-wen Teng Shi Wu Ming-hua Xie |
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| Abstract: | The semi-empirical INDO method was used to study the electronic structures and the spectra of all of the 34 possible isomers of C78O based on C78 with group C2v. This calculation can simulate positions of an additional oxygen atom in C78 and predict the spectroscopic characteristics of the isomers. The most stable geometry of C78O is the 73,78-C78O molecule with an epoxide structure. The added 73,78-bond is located between two hexagons (6-6) and is intersected by the shortest C2 axis in C78 with group C2v. Atomic orbitals of the oxygen atom play an important role in lowering HOMO energy of 73,78-C78O. Compared with C78 with group C2v, the blue-shift in the electronic absorption spectrum for 73,78-C78O was observed.The reason of the blue-shift effect was discussed, and the electronic transitions were assigned based on the theoretical calculations. |
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| Keywords: | C78O INDO C78O Electronic spectra INDO |
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