Journal of Physical Chemistry A, Vol.103, No.48, 9921-9924, 1999
Electronic structure of the fluorinated fullerene C60F48
The electronic structure of the fluorinated fullerene C60F48 has been studied by X-ray fluorescence spectroscopy. The C K alpha spectrum of the compound 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 initio 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 mainly localized on the carbon double bonds, and the contribution of 2p electrons 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 of the carbon atoms attached to the fluorine atoms, and therefore the occurrence 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 set of blocks; the MOs were distinguished by the type of the chemical bonding between the atoms. Such orbital separation allowed a successful interpretation of the main features of the ultraviolet photoelectron spectrum of the fluorinated fullerene C60F48.