Isomerism and aromaticity of heterofullerene C70-nPn (n=2-10).
A systematic investigation on possible structures of heterofullerenes C70-nPn (n=2-10) has been performed employing semiempirical MNDO and ab initio methods. The stabilities decrease with increasing number of heteroatoms. The structures whose carbon atoms are substituted in the para pattern across the equatorial hexagons correspond to the most stable isomers. The isomeric pattern of P-doped C70 systems follows our previously proposed correlation between the isomerism of the fullerene adducts C60Xn/C70Xn and those of the heterofullerenes C60-nNn or C60-nBn /C70-nNn or C70-nBn. The aromaticity of the most stable structures of heterofullerenes is studied to investigate the heteroatom doping effect on the electron delocalization of the fullerene cage.
Department of Chemistry, Nankai University, Tianjin 300071, PR China. zhongfang.chen@chemie.uni-erlangen.de
Zhongfang
Z
Chen
Guichang
G
Wang
Xuezhuang
X
Zhao
Auchin
A
Tang
D004355:Drug Stability; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation
D037741:Fullerenes