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Suite 370, Irvine, CA 92612, USA. http://wavefunction.com/). This DFT approach utilizes a perturbative Becke-Perdew (pBP86) procedure (A. D. Becke
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DFT calculations (LSDA/pBP86/DN*) were carried out with Spartan Pro Wavefunction Inc, 18401 Von Karman Avenue
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DFT calculations (LSDA/pBP86/DN*) were carried out with Spartan Pro (Wavefunction Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612, USA. http://wavefunction.com/). This DFT approach utilizes a perturbative Becke-Perdew (pBP86) procedure (A. D. Becke, Phys. Rev. A 1988, 38, 3089;
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5944261746
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J. P. Perdew, Phys. Rev. B 1986, 33, 8822 within the local spin density approximation LSDA. Instead of Gaussian basis sets, Spartan Pro utilizes atomic solutions supplemented with d-type functions for heavy atoms, including numerical polarization (DN*).
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J. P. Perdew, Phys. Rev. B 1986, 33, 8822) within the local spin density approximation LSDA. Instead of Gaussian basis sets, Spartan Pro utilizes atomic solutions supplemented with d-type functions for heavy atoms, including numerical polarization (DN*).
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34250847914
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Crystal data for 2: C50H118K2O 14P8Si8, Mr= 1494.12, monoclinic, space group C2/c, Z, 2, a, 24.633(5, b, 27.543(6, c, 31.052(6) Å, β, 111.49(3)°, V, 19603(7) Å3, μ(MoKα, 0.366 mm-1, ρcalcd, 1.013 Mg m-3, Z, 8, T, 180(2) K. Data were collected on a Nonius KappaCCD diffractometer. Of a total of 26212 reflections collected, 8661 were unique (R int, 0.107, The structure was solved by direct methods and refined by full-matrix least squares on F2 G. M. Sheldrick, SHELX-97, Göttingen, Germany, 1997, Relatively high displacement parameters indicated considerable rotational disorder of the silyl groups and conformational disorder of the counterion. The two Si atoms and eleven C atoms of the silyl groups we
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8 dianion are well-established. CCDC-623921 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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0000016277
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Search of the Cambridge Crystallography Data Base, using VISTA; I. J. Bruno, J. C. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson, R. Taylor, Acta Crystallogr. Sect. B 2002, 58, 389.
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Search of the Cambridge Crystallography Data Base, using VISTA; I. J. Bruno, J. C. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson, R. Taylor, Acta Crystallogr. Sect. B 2002, 58, 389.
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