The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8

✍ Scribed by Xingfa Gao; Yuliang Zhao

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 230 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20602

✦ Synopsis

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. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 795–801, 2007