(Ph4P)2[Be2F6]·2CH3CN: Synthese,Schwingungsspektrum, Kristallstruktur und quantenchemische Rechnungen |
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| Authors: | Ralf Tonner Gernot Frenking Prof Dr Bernhard Neumüller Kurt Dehnicke Prof Dr |
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| Institution: | 1. Marburg, Fachbereich Chemie der Philipps‐Universit?t;2. Gernot Frenking, Fachbereich Chemie der Philipps‐Universit?t, 35032 Marburg, Germany, Fax: +49 (0)6421 2825566;3. Kurt Dehnicke, Fachbereich Chemie der Philipps‐Universit?t, 35032 Marburg, Germany, Fax: +49 (0)6421 2825653 |
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| Abstract: | (Ph4P)2Be2F6]·2CH3CN: Synthesis, IR Spectra, Crystal Structure, and Quantum Chemical Calculations The hexafluorodiberyllate (Ph4P)2Be2F6]·2CH3CN ( 1 ) was prepared by the reaction of (Ph4P)2Be2Cl6] with excess silver(I) fluoride in acetonitrile solution. According to the IR spectra and to the X‐ray crystal structure determination, 1 contains isolated Be2F6]2? ions of symmetry Ci, which is very close to symmetry D2h. 1 crystallizes triclinically in space group  with one formula unit per unit cell. Lattice dimensions at 193 K: a = 950.5(2), b = 1016.1(2), c = 1305.2(2) pm, α = 101.04(2)°, β = 110.83(2)°, γ = 96.85(2)°, R1 = 0.0354. DFT (BP86) and ab initio (CCSD(T)) calculations with large basis sets provide the picture of an intrinsically unstable molecule stabilized by solvent and solid state effects. |
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| Keywords: | Beryllium Fluoroberyllate DFT calculations |
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