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Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle

Bohle Fabian (Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany)
Grimme Stefan (Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany)

Recently, Tanaka et al. have synthesized an organometallic supramolecular double decker macrocycle for encapsulating fullerene C70. We investigate this captivating system consisting of about 500 atoms with the robust quantum mechanical tight binding method GFN2-xTB and evaluate our computational results against an experimentally measured change in association free energy (ΔGa). Further, GFN2-xTB was used to screen higher fullerene isomers and predict the best binding guest for this specific macrocycle.

Keywords: GFN2-xTB, fullerene, binding free energy