Stability and IR spectra of isomers of C60F48
Abstract
Structural optimisations at the MNDO level for all nine isomers compatible with the published eight-line 19F NMR spectrum of C60F48 favour a chiral structure of D3 symmetry and its isoenergetic meso form by a margin of at least 175 kJ mol–1; both low-energy isomers would have 10-line 13C NMR signatures if fully 19F-decoupled, and their IR spectra are predicted to be closely similar.