INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF C60F24

The quantum-chemical investigation of C60F24 isomers has been carried out by PM3 method. The structures with the various degree of delocaliz ation of carbon pi-system have been considered. The theoretical F K al pha and C K alpha X-ray spectra have been calculated for each isomer a nd compared with the experimental X-ray spectra of C60F24. Satisfactor y agreement between the experiment and theory is observed for the isom ers, possessing fluorine atoms, situated by the belt around the C-60 m olecule. The structure of the chemical bond in these isomers has been investigated in terms of the fragment analysis. The data of the calcul ations, considered the charge distribution in C60F24 isomers, permitte d the successful interpretation of the X-ray photoelectron spectroscop y data. A comparison of IR spectra for C60F24 and fluorographite C2F h as demonstrated the similarity of the structure of the chemical bonds in these compounds.