H. Ueno et al., STONE-WALES REARRANGEMENT PATHWAYS FROM THE HINGE-OPENED [2-60 DIMER TO IPR C-120 FULLERENES - VIBRATIONAL ANALYSIS OF INTERMEDIATES(2] C), Fullerene science and technology, 6(2), 1998, pp. 319-338
Possibility of the previously proposed hinge-opened product 2 of [2+2]
C-60 dimer 1 transforming itself into IPR C-120 fullerenes by a serie
s of generalized Stone-Wales (GSW) rearrangements has been tested by s
eeking all topologically acceptable pathways with the help of a graphi
cal 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 C
-120 fullerene structures were generated during subsequent ten GSW ste
ps, but the outstanding T-d-C-120 global minimum 5 was not reached. Se
miempirical vibrational calculations predict characteristic transition
in the vibrational spectra in the course of rearrangement pathway.