富勒烯C_(70)笼内掺杂离子对其加成反应立体选择性影响的理论研究  

THEORETICAL STUDIES ON THE EFFECT OF DOPING IONS ON THE REGIOCHEMISTRY OF [70] FULLERENE

作　　者：陈中方[1] 栗方星[1] 赵鸿喜[1] 王贵昌[1] 

机构地区：[1]南开大学化学系,天津300071

出　　处：《南开大学学报（自然科学版）》2000年第2期7-10,共4页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：国家自然科学基金!( 2 9773 0 2 2 )资助项目

摘　　要：利用半经验 MNDO方法 ,研究了碱金属和卤素离子笼内掺杂对富勒烯 C70 加成物 C70 H2 立体选择性的影响 .研究结果表明 ,Li+的掺杂使 1 ,4 -异构体 C70 H2 ( 2 /1 9)成为 Li+ @C70 H2 的最稳定异构体 ,而 Na+和 K+的掺杂使 1 ,4 -异构体 C70 H2 ( 6,4 5)成为稳定性排在第二位的异构体 :Br- 的掺杂也使 1 ,4 -异构体的稳定性得以提高 ,而F- 和 Cl- 的掺杂对于 C70 H2Semiempirical MNDO method was employed to study the effect of doping some ions such as Li +,Na +,K +,F -,Cl - and Br - on the regiochemistry of [70] fullerene. It is found that the regiochemistry of C 70 H 2 can be affected by doping to some extent. By doping Li +, the 1,4 isomer C 70 H 2(2/19) becomes the most stable isomer. By doping Na + and K +, the 1,4 isomer C 70 H 2(6,45), in which hydrogen atoms are added to the carbon atoms spanning the equator of C 70 , becomes the second lowest energy isomer. Doping Br - also have some effects, whereas doping F - and Cl - has little effect on the regiochemistry of fullerene adducts C 70 H 2. The doping effect on the regiochemistry of C 70 H 2 can be explained by the different distances between the nonequivalent carbon atoms in C 70 and the dopant. This result indicated that the regiochemistry of C 70 may be controlled to some extent by doping.

关 键 词：立体选择性 碳70 笼内掺杂离子 富勒烯 加成反应 

分 类 号：O613.71[理学—无机化学]