| C78O5稳定性和光谱的理论研究 |
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| 引用本文： | 吴师,滕启文,陈思聪.C78O5稳定性和光谱的理论研究[J].化学物理学报,2007,20(2):155-160. |
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| 作者姓名： | 吴师 滕启文 陈思聪 |
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| 作者单位： | 浙江大学化学系，生物医学工程系，杭州310027,浙江大学化学系，生物医学工程系，杭州310027,浙江大学化学系，生物医学工程系，杭州310027 |
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| 摘 要： | 用半经验AM1和INDO/CIS方法及密度泛函方法在C2v-C78基础上研究了C78O5可能异构体的平衡构型和光谱性质．C78O5的最稳定异构体是具有一个轮烯和四个环氧结构的异构体28,29,30,31,52,53,70,71,73,78-C78O5(A)．C78O5异构体电子光谱与C2v-C78相比将发生蓝移，并讨论了蓝移的原因，并对电子跃迁进行指认．基于B3LYP/6-31G优化构型，用AM1和B3LYP/6-31G方法探讨了C78O5的IR和NMR谱．
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| 关 键 词： | C78O5，B3LYP/6-31G，电子光谱，IR，13C NMR |
| 收稿时间： | 2006/7/22 0:00:00 |
Theoretical Studies on Stabilities and Spectroscopy of C78O5 |
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| Shi Wu,Qi-wen Teng and Si-cong Chen.Theoretical Studies on Stabilities and Spectroscopy of C78O5[J].Chinese Journal of Chemical Physics,2007,20(2):155-160. |
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| Authors: | Shi Wu Qi-wen Teng and Si-cong Chen |
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| Institution: | Department of Chemistry, Department of Biomedicine-Engineering, Zhejiang University, Hangzhou 310027, China,Department of Chemistry, Department of Biomedicine-Engineering, Zhejiang University, Hangzhou 310027, China,Department of Chemistry, Department of Biomedicine-Engineering, Zhejiang University, Hangzhou 310027, China |
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| Abstract: | The semi-empirical AM1 and INDO/CIS methods as well as density function theory were used to study equilibrium geometries and spectroscopic properties of the possible isomers of C78O5 based on C2v-C78. The most stable geometry of C78O5 is 28,29,30,31,52,53,70,71,73,78-C78O5(A) with one annulene-like structure and four epoxide structures. Compared with that of C2v-C78, the blue-shift in the electronic absorption spectra of C78O5 isomers is predicted. The reason for the blue-shift effect is discussed and the electronic transitions are assigned. The IR and NMR spectra of C78O5 are explored with the AM1 and B3LYP/6-31G methods based on the B3LYP/6-31G optimized geometries. |
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| Keywords: | C78O5 B3LYP/6-31G Electronic spectrum IR 13C NMR |
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