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Theoretical Studies on Stabilities and Spectroscopy of C78O5
Shi Wu, Qi-wen Teng*, Si-cong Chen
Department of Chemistry, Department of Biomedicine-Engineering, Zhejiang University, Hangzhou 310027, China
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.
Key words:  C78O5, B3LYP/6-31G, Electronic spectrum, IR, 13C NMR
FundProject:
C78O5稳定性和光谱的理论研究
吴师 , 滕启文*, 陈思聪
浙江大学化学系,生物医学工程系,杭州310027
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.
关键词:  C78O5,B3LYP/6-31G,电子光谱,IR,13C NMR
DOI:10.1360/cjcp2007.20(2).155.6
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