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

Fabian Bohle | Zendy; Stefan Grimme | Zendy

Open Access

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

Author(s) -

Fabian Bohle,

Stefan Grimme

Publication year - 2019

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc190701079b

Subject(s) - fullerene , supramolecular chemistry , chemistry , materials science , computational chemistry , nanotechnology , crystallography , crystal structure , organic chemistry

Recently, Tanaka et al. have synthesized an organometallic supramolecular double decker macrocycle for encapsulating fullerene C 70 . 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 (ΔG a ). Further, GFN2-xTB was used to screen higher fullerene isomers and predict the best binding guest for this specific macrocycle.

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