General formula for accurate calculation of halofullerenes polarizability

At the first time mean polarizabilities of fluoro-, chloro-, bromo[60]fullerenes have been calculated. The dependences of halofullerenes polarizabilities on the structure and the number of halogen atoms in a molecule have been analyzed. The phenomenon of polarizability depression is typical for all compounds under study. General formula for calculation of all classes of halofullerenes mean polarizabilities has been derived based on polarizability depression. Its applicability to related compounds (C70 fullerene choro-derivatives and hypothetical iodo[60]fullerenes) has been shown.

Graphical abstractDownload high-res image (64KB)Download full-size imageHighlights► The polarizability of C60Haln does not grows up linearly with n increase. ► This phenomenon called the depression of polarizability is typical for various classes of halofullerenes. ► General formula for calculation of halofullerenes polarizability has been found.