Abstract
The possible isomers of a newly synthesized C~141~ molecule are calculated using MNDO, AM1, PM3, B3LYP/3โ21G, and B3LYP/6โ31G(d) methods. The geometry optimizations showed that the isomer 8โ8 has the lowest total energy in all 64 possible structures of C~141~. Unlike those of C~130~, C~140~, etc., the C~141~ 8โ8 shows a new structure: two C~70~ side cages open [6.6] ring junctions located at the equator (instead of cap) area to create new chemical bonds for the bridge atom. Theoretical measurements of the average length of the long and short axes of C~70~ side cages in the C~141~ molecule reveal that when two C~70~ cages are connected with each other at the equators, their geometric shapes become more spherical compared with the pristine C~70~; this leads to a reduction of the molecular polarizability. Analysis of the local and global strain indicates that the global strain of C~70~ monomer in the C~141~ 8โ8 is greatly reduced compared to the pristine C~70~. The stable C~70~ derivatives that are formed with reacted C๏ฃฟC bonds in the equator area may put new insights into fullerene chemistry, in particular, for C~70~ to react with a large molecule. The results are discussed together with the experimental data. ยฉ 2004 Wiley Periodicals, Inc. J Comput Chem 25: 2023โ2030, 2004