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000602305 1001_ $$00000-0003-4864-1758$$aGasevic, Thomas$$b0
000602305 245__ $$aConfined Lewis Pairs: Investigation of the $X^− →$ Si$_{20}$  Interaction in Halogen‐Encapsulating Silafulleranes
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000602305 520__ $$aA joint theoretical and experimental study on 32 endohedral silafullerane derivatives [X@Sii$_{20}$Yi$_{20}$] (X = F-I; Y = F-I, H, Me, Et) and Th-[Cl@Sii$_{20}$Hi$_{12}$Y$_8$] (Y = F-I) is presented. First, we evaluated the structure determining template effect of Cl in a systematic series of concave silapolyquinane model systems. Second, we investigated the X$^- \to$ Si$_{20}$ interaction energy (Eint) as a function of X and Y and found the largest Eint values for electron-withdrawing exohedral substituents Y. Given that X ions can be considered as Lewis bases and empty Sii$_{20}$Yi$_{20}$ clusters as Lewis acids, we classify our inseparable host–guest complexes [X@Sii$_{20}$Yi$_{20}$] as “confined Lewis pairs”. Third, $^{35}$Cl NMR spectroscopy proved to be highly diagnostic for an experimental assessment of the Cl$^- \to$ Sii$_{20}$ interaction as the paramagnetic shielding and, in turn, delta($^{35}$Cl) of the endohedral Cl ion correlate inversely with Eint. Finally, we disclose the synthesis of [PPN][Cl@Sii$_{20}$Yi$_{20}$](Y = Me, Et, Br) and provide a thorough characterization of these new silafulleranes.   
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000602305 7001_ $$0P:(DE-H253)PIP1104544$$aBamberg, Marcel$$b1
000602305 7001_ $$00009-0004-5735-136X$$aWicke, Julius$$b2
000602305 7001_ $$00000-0001-5296-6251$$aBolte, Michael$$b3
000602305 7001_ $$0P:(DE-H253)PIP1026845$$aVirovets, Alexandr$$b4
000602305 7001_ $$00000-0003-1803-7947$$aLerner, Hans-Wolfram$$b5
000602305 7001_ $$00000-0002-5844-4371$$aGrimme, Stefan$$b6
000602305 7001_ $$0P:(DE-HGF)0$$aHansen, Andreas$$b7$$eCorresponding author
000602305 7001_ $$0P:(DE-H253)PIP1102807$$aWagner, Matthias$$b8$$eCorresponding author
000602305 7001_ $$00000-0001-6711-5804$$aBursch, Markus$$b9$$eCorresponding author
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000602305 999C5 $$2Crossref$$uUnsaturated silicon clusters containing non-substituted cluster vertices are mainly known in the form of Zintl ions and siliconoids:
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000602305 999C5 $$2Crossref$$uThis formal charge assignment does not claim to reflect the actual charge distribution in the molecule.
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000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.1056
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000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/BFb0048476$$uFor an overview of organic polyquinane chemistry see: L. A. Paquette The development of polyquinane chemistry inOrganic Chemistry Springer Berlin Heidelberg Berlin Heidelberg1979 pages 41–165.
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000602305 999C5 $$2Crossref$$uTo generate reliable reference interaction energies (Eint) we applied a high-level state-of-the-art local coupled cluster method including explicit correlation (PNO-LCCSD(T)-F12b employed with tight domain settings) with a modified aug-cc-pVQZ basis set (aug-cc-pVQZ-PP for the heavier elements cc-pVQZ for H; denoted AVQZ’ in the following). Since this setup is computationally too expensive for the larger structures (and those with many heavier elements) we applied a slightly less accurate but clearly faster reference protocol (PNO-LCCSD(T)-F12b/AVTZ’ with default domain settings) for the latter systems. The respective additional error could be significantly reduced by applying a scaling factor to the triples contributions (see Computational Details in Supporting Information). The in this way obtained interaction energies for the subset comprised of the smaller systems are virtually identical to the respective PNO-LCCSD(T)-F12b/AVQZ’/tight results with a mean unsigned error of only 0.05 kcal mol−1(see Supporting Information Table S1) so that comparably accurate reference values could also be generated for the larger subset. We conservatively estimate the residual error of the generated reference values to be 0.5–1.0 kcal mol−1forEint thus allowing for a statistical discriminability of about 0.1 kcal mol−1of the mean errors for the evaluated DFT methods.
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000602305 999C5 $$2Crossref$$uCOSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design in Klamt (Editor) COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design pages 1–234 Elsevier Amsterdam2005.
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000602305 999C5 $$2Crossref$$uWe tested the following density functional approximations in combination the the ma-def2-QZVPP basis set: PBE-D4 TPSS-D4 PW6B95-D4 B3LYP-D4 PBE0-D4 r2SCAN0-D4 ωB97X-D4 ωB97X-V ωB97M-D4 ωB97M-V ωB97X-2-D4 B2PLYP-D4 and PWPB95-D4. Further the composite r2SCAN-3c DFT method was tested with the def2-mTZVPP basis set.
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000602305 999C5 $$2Crossref$$uFor 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.
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/cmr.a.10096
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/ja00059a040
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2905235
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1080/00268977400100711
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/ja00179a005
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jacs.3c03270
000602305 999C5 $$2Crossref$$uAs 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.
000602305 999C5 $$2Crossref$$uCIF 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.
000602305 999C5 $$2Crossref$$uThe actual conversion to [PPN][Cl@Si20Br20] is about 90 %; the purification step served to remove traces of unknown impurities.
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1107/S0108768197018454
000602305 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1039/D3CC02142D