STONE-WALES REARRANGEMENT PATHWAYS FROM THE HINGE-OPENED [2-60 DIMER TO IPR C-120 FULLERENES - VIBRATIONAL ANALYSIS OF INTERMEDIATES(2] C)

Citation
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
Citations number
22
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Material Science
ISSN journal
1064122X
Volume
6
Issue
2
Year of publication
1998
Pages
319 - 338
Database
ISI
SICI code
1064-122X(1998)6:2<319:SRPFTH>2.0.ZU;2-C
Abstract
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.