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异质富勒烯C76BN的UV和IR光谱研究
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,2006,19(4):301-304.
作者姓名:吴师  滕启文
作者单位:浙江大学化学系,浙江大学化学系 杭州 310027,杭州 310027
摘    要:用INDO方法对C76BN的22种可能异构体进行较系统的理论研究,表明最稳定的两种异构体52,53-C76BN和29,28-C76BN是B和N直接相连并位于C78(C2v)椭球长轴附近的6/6键上;用INDO/SCI方法计算C76BN的电子光谱表明,其长波吸收峰与C78(C2v)相比发生红移.用AM1方法对C76BN的四种稳定异构体进行构型优化及红外光谱研究表明,BN单元的取代削弱C原子之间的共轭而使红外频率变小.

关 键 词:异质富勒烯  C76BN  电子光谱  IR光谱
收稿时间:2005/8/12 0:00:00

UV and IR Studies on Heterofullerene C76BN
Shi Wu and Qi-wen Teng.UV and IR Studies on Heterofullerene C76BN[J].Chinese Journal of Chemical Physics,2006,19(4):301-304.
Authors:Shi Wu and Qi-wen Teng
Institution:Department of Chemistry, Zhejiang University, Hangzhou 310027, China
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 C76 BN 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 AMI method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.
Keywords:Heterofullerene  C76BN  Electronic spectrum  IR spectrum  
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