摘要
用INDO系列方法对双笼亚甲基化合物C_(120)CH_2进行了理论研究:C_(120)CH_2的形成缓解了C_(60)·CH_2中亚甲基处三元环的角张力,从而较稳定.两碳笼的直接键连使两碳笼间有较弱的相互作用.C_(120)CH_2的电子光谱与母体C_(60)及其单加成产物相似.
The twin - cage compound C120CH2 has been studied by INDO series methods. The results suggest that the formation of C120 CH2 reduces the angle constraint at the three - membered ring of methlyene in C60CH2 and C120CH2 is more stable. The direct connection of the two C60 cages rendered a weak interaction between these two cages. The calculated dipole moment of C120CH2 is 1.856 Debyes. The LUMO energy of C120CH2 is less than zero. Thus we suggest this molecule still has the tendency to accept electrons. The electronic spectrum of C120CH2 has been calculated using INDO/CI method. The spectrum of C120 CH2 is analogous to those of the parent C60 and its isoelectronic molecule C120 O. The calculated spectrum of C120 CH2 has strong peaks at 259nm and 330nm. The absorption at 259nmcorresponds to the electronic transition of b2(230)→a2(247) and b1(229)→a1(244). The absorption at330nm corresponds to the electronic transition of a1(241)→b1(249) ,a2(239)→b2(253) ,b1(233)→a1(248) ,b1(243)→a1(248) and b1(233)→a1(244) . It is in good agreement with experimental values of 258nm and 328nm. Besides we have also discovered some weak absorptions at 403nm,450nm,480nm, 560nm. It has not been reported by the experimental research,and should be the characteristic peak forC120CH2.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1999年第1期59-65,共7页
Acta Chimica Sinica
基金
国家自然科学基金(29573104
29890210)
国家教委博士点专项基金资助项目
