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Crystal data for 3a·2CHCl3: C38H 20Cl6S6, Mr, 881.60, red prismatic (0.06 x 0.16 x 0.32 mm3, monoclinic, space group C2/c, a, 34.049(2) Å, b, 11.3457(8) Å, c, 19.970(1) Å, β, 105.387(1)°, V, 7438.0(9) Å3, Z, 8, ρcalcd, 1.575 g cm -3, F-(000, 3568, μ, 0.829 mm-1, 2θmax, 50.0°, T, 296(2) K, 6565 unique reflections [Rint, 0.116, R1, 0.073, wR2, 0.2353 (all data, GOF(F2, 1.091, N0/N V, 6565/439, highest residual electron density 1.273 e Å-3. X-ray diffraction data were measured on a Bruker Smart CCD diffractometer, with graphite-monochromated MoKα radiation λ, 0.71073 Å, The structure wa
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2 (SHELXTL version 5.1). Non-hydrogen atoms were refined anisotropically. All hydrogen atoms were calculated at their geometrical positions and refined as riding on their respective carbon atoms. CCDC 623710 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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36
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The 1:1 stoichiometry was further confirmed by Job plot analysis. See Figure S4 in the Supporting Information.
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The 1:1 stoichiometry was further confirmed by Job plot analysis. See Figure S4 in the Supporting Information.
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38
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0035281210
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The B3LYP functional does not account for stacking interactions because it fails badly for dispersion interactions. See: a S. Tsuzuki, H. P. J. Luthi, Chem. Phys. 2001, 114, 3949-3957;
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The B3LYP functional does not account for stacking interactions because it fails badly for dispersion interactions. See: a) S. Tsuzuki, H. P. J. Luthi, Chem. Phys. 2001, 114, 3949-3957;
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40
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Complexation binding energies are calculated as the difference between the sum of the total energies of 3a and C60 and the total energy of the 3a·C60 complex
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60 complex.
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41
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