Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle
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 res...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2019-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900079B.pdf |
| Summary: | 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. |
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| ISSN: | 0352-5139 1820-7421 |