Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study

Ana-Maria Preda, Małgorzata Krasowska, Lydia Wrobel, Philipp Kitschke, Phil C. Andrews, Jonathan G. MacLellan, Lutz Mertens, Marcus Korb, Tobias Rüffer, Heinrich Lang, Alexander A. Auer and Michael Mehring

Beilstein J. Org. Chem. 2018, 14, 2125–2145. doi:10.3762/bjoc.14.187

Supporting Information

Synthesis of compounds 15. Molecular structures of 2a, 2b, 4, and 5 (Figures S1–S4). Temperature dependent PXRD of Ph3Bi (1a, Figure S5), PXRD pattern of the three Ph3Bi polymorphs (Figure S6), PXRD pattern of 1a, 1b, 2a, 2b, and 3 (Figures S7–S11). Crystallographic data and structure refinement details for (1a), [42] (1b), [45] (1c) [44] and (1d) [39], 1b, 2a, 2b and 35, respectively (Tables S1, S2, and S3). Computational details. Structures of π-stacking dimers found for polymorph 1a, 1b and 1c of Ph3Bi (Figures S12–S14). Interaction energies (with respect to BiPh3 in crystal geometry) and total energies (with respect to fully relaxed BiPh3) in kJ mol−1 of π-stacking dimers (Table S4). Cartesian coordinates.

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