Stone-Wales Rearrangement Pathways from the Hinge-Opened [2+2] C60 Dimer to Ipr C120 Fullerenes. Vibrational Analysis of Intermediates |
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Authors: | Hiroshi Ueno Shuichi ૿ sawa Eiji ૿ sawa Kazuo Takeuchi |
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Affiliation: |
a Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi
b Applied Laser Chemistry Laboratory, Institute of Physical and Chemical Research (RIKEN), Wako, Saitama, Japan |
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Abstract: | Possibility of the previously proposed hinge-opened product 2 of 2+2] C60, dimer 1 transforming itself into IPR C120 fullerenes by a series of generalized Stone-Wales (GSW) rearrangements has been tested by seeking all topologically acceptable pathways with the help of a graphical search program. the first IPR isomer 4 appeared after 20 GSW steps from the wide-bridged dumb-bell shaped precursor 3. More than 1,000 C120 fullerene structures were generated during subsequent ten GSW steps, but the outstanding TdC120 global minimum 5 was not reached. Semiempirical vibrational calculations predict characteristic transition in the vibrational spectra in the course of rearrangement pathway. |
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