Investigation of the Electronic Structure of C60F24

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (51), p.10018-10028
• Main Authors: Bulusheva, L. G, Okotrub, A. V, Yudanov, N. F
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp9715538

The quantum-chemical investigation of C60F24 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 C60F24. Satisfactory agreement between the experiment and theory is observed for the isomers, possessing fluorine atoms, situated by the belt around the C60 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 C60F24 isomers, permitted the successful interpretation of the X-ray photoelectron spectroscopy data. A comparison of IR spectra for C60F24 and fluorographite C2F has demonstrated the similarity of the structure of the chemical bonds in these compounds.