Поляризуемость аддуктов фуллерена c 60 с бензильными радикалами и флуоренил-анионом

Currently, synthesis of fullerene polyadducts with specified number of addends represents nontrivial task. Unfortunately, it is usually impossible to obtain the sufficient amount of a fullerene derivative for its further use, e.g., in technological, medical or materials science applications. Hence, different theoretical approaches for prediction of physical and chemical properties of fullerene derivatives are under development. In the present work, the DFT method PBE/3ζ has been used for calculation of mean polarizabilities of C60 fullerene adducts with benzyl radicals and fluorenyl-anion. It has been shown that depression of polarizability is typical for the studied compounds, in spite of the presence of highly polarizable π-electrons in addends. Analytical expressions of mean polarizabilities as a number of addends in the molecule has been derived. The obtained dependencies correctly describe the calculated values of mean polarizabilities. Linear correlation between the value of addend polarizability and the calculated depression of polarizability of fullerene derivative has been found. The observed correlation indicates the dependence of fullerene derivative polarizability on the size of addend.