(Ph4P)2[Be2F6]·2CH 3CN: Synthese, schwingungsspektrum, kristallstruktur und quantenchemische rechnungen

Ralf Tonner; Gernot Frenking; Bernhard Neumüller; Kurt Dehnicke

doi:10.1002/zaac.200700131

(Ph₄P)₂[Be₂F₆]·2CH ₃CN: Synthese, schwingungsspektrum, kristallstruktur und quantenchemische rechnungen

Translated title of the contribution: (Ph₄P)₂[Be₂F₆]·2CH ₃CN: Synthesis, IR spectra, crystal structure, and quantum chemical calculations

Ralf Tonner, Gernot Frenking, Bernhard Neumüller, Kurt Dehnicke

University of Marburg

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The hexafluorodiberyllate (Ph₄P)₂[Be ₂F₆]·2CH₃CN (1) was prepared by the reaction of (Ph₄P)₂[Be₂Cl₆] with excess silver(I) fluoride in acetonitrile solution. According to the IR spectra and to the X-ray crystal structure determination, 1 contains isolated [Be ₂F₆]^2- ions of symmetry C_i, which is very close to symmetry D_2h. 1 crystallizes triclinically in space group P1̄ 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.

Translated title of the contribution	(Ph₄P)₂[Be₂F₆]·2CH ₃CN: Synthesis, IR spectra, crystal structure, and quantum chemical calculations
Original language	German
Pages (from-to)	1183-1188
Number of pages	6
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	633
Issue number	8
DOIs	https://doi.org/10.1002/zaac.200700131
State	Published - 2007
Externally published	Yes

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title = "(Ph4P)2[Be2F6]·2CH 3CN: Synthese, schwingungsspektrum, kristallstruktur und quantenchemische rechnungen",

abstract = "The hexafluorodiberyllate (Ph4P)2[Be 2F6]·2CH3CN (1) was prepared by the reaction of (Ph4P)2[Be2Cl6] with excess silver(I) fluoride in acetonitrile solution. According to the IR spectra and to the X-ray crystal structure determination, 1 contains isolated [Be 2F6]2- ions of symmetry Ci, which is very close to symmetry D2h. 1 crystallizes triclinically in space group P{\=1} 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.",

keywords = "Beryllium, DFT calculations, Fluoroberyllate",

author = "Ralf Tonner and Gernot Frenking and Bernhard Neum{\"u}ller and Kurt Dehnicke",

year = "2007",

doi = "10.1002/zaac.200700131",

language = "德语",

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T2 - Synthese, schwingungsspektrum, kristallstruktur und quantenchemische rechnungen

AU - Tonner, Ralf

AU - Frenking, Gernot

AU - Neumüller, Bernhard

AU - Dehnicke, Kurt

PY - 2007

Y1 - 2007

N2 - The hexafluorodiberyllate (Ph4P)2[Be 2F6]·2CH3CN (1) was prepared by the reaction of (Ph4P)2[Be2Cl6] with excess silver(I) fluoride in acetonitrile solution. According to the IR spectra and to the X-ray crystal structure determination, 1 contains isolated [Be 2F6]2- ions of symmetry Ci, which is very close to symmetry D2h. 1 crystallizes triclinically in space group P1̄ 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.

AB - The hexafluorodiberyllate (Ph4P)2[Be 2F6]·2CH3CN (1) was prepared by the reaction of (Ph4P)2[Be2Cl6] with excess silver(I) fluoride in acetonitrile solution. According to the IR spectra and to the X-ray crystal structure determination, 1 contains isolated [Be 2F6]2- ions of symmetry Ci, which is very close to symmetry D2h. 1 crystallizes triclinically in space group P1̄ 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.

KW - Beryllium

KW - DFT calculations

KW - Fluoroberyllate

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M3 - 文章

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JF - Zeitschrift fur Anorganische und Allgemeine Chemie

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ER -

(Ph₄P)₂[Be₂F₆]·2CH ₃CN: Synthese, schwingungsspektrum, kristallstruktur und quantenchemische rechnungen

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