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

Abstract

Recently, Tanaka et al. have synthesized an organometallic supra\xadmo\xadle\xadcular double decker macrocycle for encapsulating fullerene C 70 . We inves\xadtigate this captivating system consisting of about 500 atoms with the robust quantum mechanical tight binding method GFN2-xTB and evaluate our com\xadputational results against an experimentally measured change in association free energy (ΔG a ). Further, GFN2-xTB was used to screen higher fullerene iso\xadmers and predict the best binding guest for this specific macrocycle.