Abstract
The possible isomers of a newly synthesized C(141) molecule are calculated using MNDO, AM1, PM3, B3LYP/3-21G, and B3LYP/6-31G(d) methods. The geometry optimizations showed that the isomer 8-8 has the lowest total energy in all 64 possible structures of C(141). Unlike those of C(130), C(140), etc., the C(141) 8-8 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) 8-8 is greatly reduced compared to the pristine C(70). The stable C(70) derivatives that are formed with reacted C-C 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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
