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...
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| Format: | Article |
| Language: | English |
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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 |
| _version_ | 1818231510868688896 |
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| author | Bohle Fabian Grimme Stefan |
| author_facet | Bohle Fabian Grimme Stefan |
| author_sort | Bohle Fabian |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-12T10:51:33Z |
| format | Article |
| id | doaj.art-27f6ce56a71e443f978937a11bb33780 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-12T10:51:33Z |
| publishDate | 2019-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-27f6ce56a71e443f978937a11bb337802022-12-22T00:26:45ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212019-01-0184883784410.2298/JSC190701079B0352-51391900079BEfficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycleBohle Fabian0Grimme Stefan1Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, GermanyMulliken Center for Theoretical Chemistry, University of Bonn, Bonn, GermanyRecently, 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.http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900079B.pdfGFN2-xTBfullerenebinding free energy |
| spellingShingle | Bohle Fabian Grimme Stefan Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle Journal of the Serbian Chemical Society GFN2-xTB fullerene binding free energy |
| title | Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| title_full | Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| title_fullStr | Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| title_full_unstemmed | Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| title_short | Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| title_sort | efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle |
| topic | GFN2-xTB fullerene binding free energy |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900079B.pdf |
| work_keys_str_mv | AT bohlefabian efficientstructuralandenergeticscreeningoffullereneencapsulationinalargesupramoleculardoubledeckermacrocycle AT grimmestefan efficientstructuralandenergeticscreeningoffullereneencapsulationinalargesupramoleculardoubledeckermacrocycle |