Stone-Wales Rearrangement Pathways from the Hinge-Opened 2+2 C60Dimer to Ipr C120Fullerenes. Vibrational Analysis of Intermediates

摘要

Possibility of the previously proposed hinge-opened product 2 of [2+2] C60, dimer 1 transforming itself into IPR C120fullerenes 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 C120fullerene structures were generated during subsequent ten GSW steps, but the outstandingTdC120global minimum 5 was not reached. Semiempirical vibrational calculations predict characteristic transition in the vibrational spectra in the course of rearrangement pathway.