Investigation of the Electronic Structure of C60F24

The quantum-chemical investigation of C 60 F 24 isomers has been carried out by PM3 method. The structures with the various degree of delocalization of carbon π-system have been considered. The theoretical F Kα and C Kα X-ray spectra have been calculated for each isomer and compared with the experimental X-ray spectra of C 60 F 24 . Satisfactory agreement between the experiment and theory is observed for the isomers, possessing fluorine atoms, situated by the belt around the C 60 molecule. The structure of the chemical bond in these isomers has been investigated in terms of the fragment analysis. The data of the calculations, considered the charge distribution in C 60 F 24 isomers, permitted the successful interpretation of the X-ray photoelectron spectroscopy data. A comparison of IR spectra for C 60 F 24 and fluorographite C 2 F has demonstrated the similarity of the structure of the chemical bonds in these compounds.