Electronic structure of the fluorinated fullerene C60F48

The electronic structure of the fluorinated fullerene C60F48 has been studi ed by X-ray fluorescence spectroscopy. The C K alpha spectrum of the compou nd has the double-humped profile with the well-defined high-energy shoulder . To interpret the C K alpha spectrum and investigate the chemical bonding of C60F48, a chiral structure of D-3 symmetry was calculated at the ab init io Hartree-Fock (HF) level using the 6-31G basis set. The electron density from the highest occupied molecular orbitals (HOMOs) of the D-3 isomer is m ainly localized on the carbon double bonds, and the contribution of 2p elec trons of the fluorinated carbon atoms to these orbitals is also noticeable. The high-energy shoulder on the C K alpha spectrum was shown to correspond to the electron transitions from HOMOs of C60F48 to is orbital vacancies o f the carbon atoms attached to the fluorine atoms, and therefore the occurr ence of this shoulder does not relate to the number of pi electrons in the molecule. The molecular orbital structure of C60F48 was schematized as a se t of blocks; the MOs were distinguished by the type of the chemical bonding between the atoms. Such orbital separation allowed a successful interpreta tion of the main features of the ultraviolet photoelectron spectrum of the fluorinated fullerene C60F48.