TY - JOUR
T1 - (Ph4P)2[Be2F6]·2CH 3CN
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
UR - http://www.scopus.com/inward/record.url?scp=34250836459&partnerID=8YFLogxK
U2 - 10.1002/zaac.200700131
DO - 10.1002/zaac.200700131
M3 - 文章
AN - SCOPUS:34250836459
SN - 0044-2313
VL - 633
SP - 1183
EP - 1188
JO - Zeitschrift fur Anorganische und Allgemeine Chemie
JF - Zeitschrift fur Anorganische und Allgemeine Chemie
IS - 8
ER -