Counting the Isomers and Estimation of Anisotropy of Polarizability of the Selected C60 and C70 Bisadducts Promising for Organic Solar Cells.

Currently, bisadducts of C60 and C70 fullerenes are widely studied as electron-acceptor materials for organic solar cells. These compounds are usually used as mixtures of the positional isomers. However, as recently shown, the separate use of the purified isomers with lowest anisotropies of polarizability may enhance solar cell output parameters.

Polarizability of fullerene [2+2]-dimers: a DFT study.

Currently, the exaltation of polarizability of (C60)2 dimers has been predicted with DFT-methods (D. Sh. Sabirov, RSC Adv.

Density functional theory study on the decay of fullerenyl radicals RC60•, ROC60•, and ROOC60• (R = tert-butyl and cumyl) and polarizability of the formed fullerene dimers.

Currently, there are no comparative studies on the possible routes of decay of fullerenyl radicals. Such information is required for development of new synthetic approaches to the fullerene derivatives, obtained via radical reactions, and understanding mechanisms of oxidative destruction of fullerene-containing materials. In the present work, we have performed a theoretical study on the possible reactions of the selected fullerenyl radicals, generated in the well-known experimental systems.