Indices of the fullerenes reactivity

Abstract

This paper is dedicated to prof. Usein M. Dzhemilev on the occasion of his 65 th birthday AbstractThe review summarizes articles devoted to studies of fullerenes reactivity by quantum-chemical methods using of diverse reactivity indices, e.g. heats of reactions, activation energies, spin densities, pyramidality angles. Among them we can elect both approaches that have been used for the other organic compounds earlier (e.g., comparative bond orders analysis) and approaches being used for fullerenes and nanotubes only (curvature and polarizability indices).The prognostic potential of the mentioned approaches as well the trends of their application and further development are considered.

Polarizability as a landmark property for fullerene chemistry and materials science

“…Two reasons underlie the usefulness of polarizability for this purpose. 79 First, the buckminsterfullerene readily forms various molecular complexes with 74 or without Second, some classic concepts consider eigenvalues the polarizability tensor as semiaxes of polarizability ellipsoid, which covers the molecule and roughly represents its electronic cloud. 29 In the case of fullerenes, such an ellipsoid replicates the shape of a fullerene molecule.…”

“…The advantage of this approach is that both theoretical and experimental data on fullerene structure and polarizability are suitable for calculation of polarizability indices. 79 Later, we have extrapolated this approach to oxidation of the C 60 derivatives C 60 O and C 60 F 18 , which also have different bonds in the structure. 92 Unfortunately, analysis of polarizability tensor is not the optimal way for theoretical studies of chemical properties of fullerenes and their derivatives.…”

“…92 Unfortunately, analysis of polarizability tensor is not the optimal way for theoretical studies of chemical properties of fullerenes and their derivatives. The calculated x and X indices allow considering the reaction sites of each fullerene separately, 93 i.e. these do not provide opportunities to cover the reactivity of the whole fullerenes family by the only correlation (as it is possible in the case of curvature indices and pyramidality angles 63,79,[94][95][96] ).…”

“…The calculated x and X indices allow considering the reaction sites of each fullerene separately, 93 i.e. these do not provide opportunities to cover the reactivity of the whole fullerenes family by the only correlation (as it is possible in the case of curvature indices and pyramidality angles 63,79,[94][95][96] ). Another disadvantage of this approach is ignoring the type of the adding particle.…”

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

“…Moreover, equatorial 6.6-bonds (traditionally designated as ee) do not even react with ozone, diazomethane, carbenes, peroxyl radicals etc. [53]. Obviously, this is due to the shift of the π-electron density, which is crucial for reactivity in addition reactions, from the equator to the pole.…”