摘要
采用拓扑共振能方法对富勒烯C36X(X=O,NH,S)开环结构中的所有可能的异构体及阳离子和阴离子芳香性进行了理论研究.计算结果表明,C36X的芳香性高于C36.C36X的阳离子因其共振能为负值而具有反芳香性.反之,C36X的阴离子因共振能为正值而具有芳香性和较高的稳定性.C36的D6h和D2d异构体中杂原子X插入在55键时得到的化合物最稳定.从理论上预测了C36X的负离子能形成稳定的金属富勒烯.对C36X的阳离子和阴离子的芳香性进行了解释.
The topological resonance energy method was applied to all the open structure isomers（ both cations and anions） of C36X （X = O, NH, S） to investigate their aromaticity. The calculation results show that： （1） the aromaticity of C36X are higher than C36. （2） The C36X cations with negative resonance energies are predicted to be antiaromatic, whereas the C36X anions with positive resonance energies possess aromatic character. （3） Among the D6h and D2a isomers of C36, the most stable members are those with heteroatoms X added to the 5-5 bond. The possible way for preparing stable metallofullerenes from the anions of C36 X is discussed. The aromaticity of C36X cations and anions are interpreted.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第3期488-493,共6页
Chemical Journal of Chinese Universities
基金
教育部留学回国启动基金项目(教外司留[2005]383号)资助.
关键词
拓扑共振能方法
富勒烯
C36
芳香性
Topological resonance energy method
Fullerene
C36
Aromaticity
