A GENERALIZED STONE-WALES MAP - ENERGETICS AND ISOMERIZATIONS OF C-40CARBON CAGES

The generalization of the Stone-Wales (SW) rearrangement to act on any edge of a carbon polyhedron is discussed. Nine such polyhedral Stone- Wales (PSW) transformations are possible for a fullerene. Energies and geometric structures are obtained within the semi-empirical QCFF/PI ( quantum consistent force field/pi) model for all non-fullerene C-40 ca ges (935 in total) that can be reached in one PSW step from a classica l C-40 fullerene. Many have lower energies than at least some C-40 ful lerenes. An isomerization map can be constructed using only SW and PSW links that connect all 40 classical fullerenes and involves only inte rmediates within the fullerene energy range.