title: The way of stabilizing non-IPR fullerenes and structural elucidation of C(54)Cl(8).
abstract: Recently, a new non-IPR chlorofullerene C(54)Cl(8) was isolated experimentally (Science 2004, 304, 699). To explore the ways to stabilize non-IPR fullerenes, the authors studied all of the possible isomers of C(54) fullerene and some of the C(54)Cl(8) isomers at PM3, B3LYP/3-21G, and B3LYP/6-31G* levels. Combined with analysis of pentagon distributions, bond resonance energies, and steric strains, C(54):540 with the least number of 5/5 bonds was determined to be the thermodynamically best isomer for the C(54)Cl(8). Based on C(54):540, the most probable structure of the experimental C(54)Cl(8) was elucidated. The results suggested one of the necessary conditions of stabilizing non-IPR fullerenes: chemical derivatizations of either endohedral complexation or exohedral addition need to sufficiently stabilize all of the kinetically unstable 5/5 bonds of the cages.
authors.affiliation: Laboratory for Bio-Environmental Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
authors.forename: Xingfa
authors.initials: X
authors.lastname: Gao
authors.forename: Yuliang
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D015394:Molecular Structure; D013816:Thermodynamics
chemical_list: D037741:Fullerenes