(Ph4P)2[Be3(μ‐OH)3(H2O)6]Cl5: Kristallstruktur und DFT‐Rechnungen |
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| Authors: | Ralph Puchta Dr Bernhard Neumüller Kurt Dehnicke Prof Dr |
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| Institution: | 1. Department Chemie der Friedrich‐Alexander‐Universit?t, Egerlandstr. 1, 91058 Erlangen, Germany, Fax: +49‐9131‐8527387;2. Fachbereich Chemie der Philipps‐Universit?t, Hans‐Meerwein‐Straóe, 35032 Marburg, Germany, Fax: +49‐6421‐2822031 |
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| Abstract: | Bis(tetraphenylphosphonium)‐tris(μ‐hydroxo)hexaaquatriberylliumpentachloride, (Ph4P)2Be3(μ‐OH)3(H2O)6]Cl5 ( 1 ), was surprisingly obtained by reaction of (Ph4P)N3 · n H2O with BeCl2 in dichloromethane suspension and subsequent crystallization from acetonitrile to give single crystals of composition 1· 5.25CH3CN. According to the crystal structure determination space group P , Z = 2, lattice dimensions at 100 K: a = 1354.8(2), b = 1708.7(2), c = 1753.2(2) pm, α = 114.28(1)°, β = 94.80(1)°, γ = 104.51(1)°, R1 = 0.0586] the Be3(μ‐OH)3(H2O)6]3+ cations form six‐mem‐bered Be3O3 rings with boat conformation and distorted tetrahedrally coordinated beryllium atoms with the terminally coordinated H2O molecules. The structure ist characterized by a complicated three dimensional hydrogen‐bridging network including O–H ··· O, O–H ··· Cl, and O–H ··· NCCH3 contacts. DFT calculations result in nearly planar Be3(OH)3] six‐membered ring conformations. |
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| Keywords: | Beryllium Hydroxo complex DFT calculations |
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