Quantification of local σ-π mixing in bent conjugated systems: application to C60 buckminsterfullerene

The circular curvature of carbon atoms in carbon nanotubes and fullerenes avoids highest possible overlap between perpendicular p orbitals and categorizes them as interesting systems [1]. This curvature also affects the properties associated with the π system, such as aromaticity. In the present work, we aim to get deeper insight into the nature of σ and π systems of fullerene and quantify their local mixing. Natural bond orbitals (NBO) [2] will be used to prepare orthogonalized σ and π systems.