| C74(BN)2的UV和IR 光谱研究 |
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| 引用本文： | 滕启文,吴师.C74(BN)2的UV和IR 光谱研究[J].中国化学,2006,24(3):419-422. |
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| 作者姓名： | 滕启文 吴师 |
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| 作者单位： | Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| 摘 要： | Equilibrium geometries of 16 possible isomers for C74（BN）2 were studied by INDO series of methods, to indicate that the most stable three geometries are those where boron and nitrogen atoms substitute carbon atoms located at the same hexagon near the longest axis of C78 （C2v） to form B-N-B-N unit. Electronic spectra of C74（BN）2 were investigated with INDO/CIS method. The reason for the red shift of UV absorptions for C74（BN）2 compared with those of C78 （C2v） was discussed. IR spectra for 9,8,28,29-C74（BN）2 and 28,29,30,31-C74（BN）2 were calculated on the basis of AM1 geometries.
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| 关 键 词： | C74（BN）2 电子光谱 IR光谱 红移 异构体 硼氮化合物 |
| 收稿时间： | 2005-05-18 |
| 修稿时间： | 2005-05-182005-11-17 |
Investigation on UV and IR Spectra of C74(BN)2 |
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| Teng QiWen;Wu Shi.Investigation on UV and IR Spectra of C74(BN)2[J].Chinese Journal of Chemistry,2006,24(3):419-422. |
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| Authors: | Teng QiWen;Wu Shi |
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| Abstract: | Equilibrium geometries of 16 possible isomers for C74(BN)2 were studied by INDO series of methods, to indicate that the most stable three geometries are those where boron and nitrogen atoms substitute carbon atoms located at the same hexagon near the longest axis of C78 (C2v) to form B‐N‐B‐N unit. Electronic spectra of C74(BN)2 were investigated with INDO/CIS method. The reason for the red shift of UV absorptions for C74(BN)2 compared with those of C78 (C2v) was discussed. IR spectra for 9,8,28,29‐C74(BN)2 and 28,29,30,31‐C74(BN)2 were calculated on the basis of AM1 geometries. |
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| Keywords: | C74(BN)2 electronic spectra IR spectra red shift |
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