| 异质富勒烯C76BN的UV和IR光谱研究 |
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| 引用本文： | 吴师,滕启文.异质富勒烯C76BN的UV和IR光谱研究[J].化学物理学报(中文版),2006,19(4):301-304. |
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| 作者姓名： | 吴师 滕启文 |
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| 摘 要： |
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| 关 键 词： | 异质富勒烯 电子光谱 IR光谱 |
UV and IR Studies on Heterofullerene C76BN |
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| Shi Wu,Qi-wen Teng.UV and IR Studies on Heterofullerene C76BN[J].化学物理学报(中文版),2006,19(4):301-304. |
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| Authors: | Shi Wu Qi-wen Teng |
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| Abstract: | Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78(C2v). Electronic spectra of C76BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of C78(C2v). The structures and IR spectra for the four stable isomers of C76BN were calculated by AM1 method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies. |
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| Keywords: | C76BN Heterofullerene C76BN Electronic spectrum IR spectrum |
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