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 [Obar]sawa Eiji [Obar]sawa Kazuo Takeuchi |
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| Affiliation: | 1. Department of Knowledge-Based Information Engineering , Toyohashi University of Technology , Tempaku-cho, Toyohashi, Aichi, 441;2. Applied Laser Chemistry Laboratory , Institute of Physical and Chemical Research (RIKEN) , 2-lHirosawa, Wako, Saitama, 351-01, Japan |
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| Abstract: | 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 T d C120 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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