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| Home > Publications database > Confined Lewis Pairs: Investigation of the $X^− →$ Si$_{20}$ Interaction in Halogen‐Encapsulating Silafulleranes > print |
| Home > Publications database > Confined Lewis Pairs: Investigation of the $X^− →$ Si$_{20}$ Interaction in Halogen‐Encapsulating Silafulleranes > print |
| 001 | 602305 | ||
| 005 | 20250723171527.0 | ||
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| 100 | 1 | _ | |a Gasevic, Thomas |0 0000-0003-4864-1758 |b 0 |
| 245 | _ | _ | |a Confined Lewis Pairs: Investigation of the $X^− →$ Si$_{20}$ Interaction in Halogen‐Encapsulating Silafulleranes |
| 260 | _ | _ | |a Weinheim |c 2024 |b Wiley-VCH |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1707125934_3708072 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a A joint theoretical and experimental study on 32 endohedral silafullerane derivatives [X@Sii$_{20}$Yi$_{20}$] (X = F-I; Y = F-I, H, Me, Et) and Th-[Cl@Sii$_{20}$Hi$_{12}$Y$_8$] (Y = F-I) is presented. First, we evaluated the structure determining template effect of Cl in a systematic series of concave silapolyquinane model systems. Second, we investigated the X$^- \to$ Si$_{20}$ interaction energy (Eint) as a function of X and Y and found the largest Eint values for electron-withdrawing exohedral substituents Y. Given that X ions can be considered as Lewis bases and empty Sii$_{20}$Yi$_{20}$ clusters as Lewis acids, we classify our inseparable host–guest complexes [X@Sii$_{20}$Yi$_{20}$] as “confined Lewis pairs”. Third, $^{35}$Cl NMR spectroscopy proved to be highly diagnostic for an experimental assessment of the Cl$^- \to$ Sii$_{20}$ interaction as the paramagnetic shielding and, in turn, delta($^{35}$Cl) of the endohedral Cl ion correlate inversely with Eint. Finally, we disclose the synthesis of [PPN][Cl@Sii$_{20}$Yi$_{20}$](Y = Me, Et, Br) and provide a thorough characterization of these new silafulleranes. |
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| 700 | 1 | _ | |a Bamberg, Marcel |0 P:(DE-H253)PIP1104544 |b 1 |
| 700 | 1 | _ | |a Wicke, Julius |0 0009-0004-5735-136X |b 2 |
| 700 | 1 | _ | |a Bolte, Michael |0 0000-0001-5296-6251 |b 3 |
| 700 | 1 | _ | |a Virovets, Alexandr |0 P:(DE-H253)PIP1026845 |b 4 |
| 700 | 1 | _ | |a Lerner, Hans-Wolfram |0 0000-0003-1803-7947 |b 5 |
| 700 | 1 | _ | |a Grimme, Stefan |0 0000-0002-5844-4371 |b 6 |
| 700 | 1 | _ | |a Hansen, Andreas |0 P:(DE-HGF)0 |b 7 |e Corresponding author |
| 700 | 1 | _ | |a Wagner, Matthias |0 P:(DE-H253)PIP1102807 |b 8 |e Corresponding author |
| 700 | 1 | _ | |a Bursch, Markus |0 0000-0001-6711-5804 |b 9 |e Corresponding author |
| 773 | 1 | 8 | |a 10.1002/anie.202314238 |b Wiley |d 2024-01-02 |n 6 |3 journal-article |2 Crossref |t Angewandte Chemie International Edition |v 63 |y 2024 |x 1433-7851 |
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| 999 | C | 5 | |a 10.1088/0031-8949/34/5/007 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.466059 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.467943 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/jcc.10255 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1139/V09-008 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/anie.202114550 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |2 Crossref |u For Y=F we find no such correlation betweenEintandδ(35Cl). However in this case ▵δ(35Cl) is rather small between the different cluster sizes and the same is true for the absoluteδ(35Cl) values so that any systematic trends can easily be obscured by inaccuracies inherent to the theoretical method. |
| 999 | C | 5 | |a 10.1002/cmr.a.10096 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/ja00059a040 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1063/1.2905235 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1080/00268977400100711 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/ja00179a005 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1021/jacs.3c03270 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |2 Crossref |u As reported previously [134]our synthesis leads to a product with the composition Me2.2AlH0.8. For simplicity we refer to the idealized formula Me2AlH in the main text but we use the exact stoichiometry in the Supporting Information. |
| 999 | C | 5 | |2 Crossref |u CIF files containing the crystallographic information were deposited in the Cambridge Crystallographic Data Centre under the deposition codes CCDC 2294476 ([PPN][Cl@Si20Me20]×THF) CCDC 2294477 ([PPN][Cl@Si20Et20]) and CCDC 2294478 ([nBu4N]2[Si6I10.85Cl1.15 ⋅2I]; cf. the Supporting Information for details) and can be obtained free of charge viawww.ccdc.cam.ac.uk/data_request/cif. |
| 999 | C | 5 | |2 Crossref |u The actual conversion to [PPN][Cl@Si20Br20] is about 90 %; the purification step served to remove traces of unknown impurities. |
| 999 | C | 5 | |a 10.1107/S0108768197018454 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1039/D3CC02142D |9 -- missing cx lookup -- |2 Crossref |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
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