Theoretical Studies on Structures and Properties of Endohedral Fullerenes Complexes: XH_n@C_(32)(X=F, O, N, C; n=1―4)  

作　　者：CHANG Ying-fei HONG Bo SUN Li-li TANG Shu-wei WANG Rong-shun 

机构地区：[1]Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P R. China

出　　处：《Chemical Research in Chinese Universities》2008年第2期220-222,共3页高等学校化学研究（英文版）

基　　金：Supported by the Science Foundation for Young Teachers of Northeast Normal University(No20070311)

摘　　要：Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage.Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage.

关 键 词：Endohedral fullerene C32 Ab initio Stretching frequency Hydrogen bonding 

分 类 号：O627[理学—有机化学]