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(Ph 4 P) 2 [Be 3 (μ‐OH) 3 (H 2 O) 6 ]Cl 5 : Crystal Structure and DFT Calculations
Author(s) -
Puchta Ralph,
Neumüller Bernhard,
Dehnicke Kurt
Publication year - 2009
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200801360
Subject(s) - crystallography , chemistry , crystal structure , acetonitrile , dichloromethane , molecule , ring (chemistry) , crystallization , hydrogen bond , stereochemistry , solvent , organic chemistry , chromatography
Bis(tetraphenylphosphonium)‐tris(μ‐hydroxo)hexaaquatriberylliumpentachloride, (Ph 4 P) 2 [Be 3 (μ‐OH) 3 (H 2 O) 6 ]Cl 5 ( 1 ), was surprisingly obtained by reaction of (Ph 4 P)N 3 · n H 2 O with BeCl 2 in dichloromethane suspension and subsequent crystallization from acetonitrile to give single crystals of composition 1· 5.25CH 3 CN. According to the crystal structure determination space group P $\bar{1}$ , 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)°, R 1 = 0.0586] the [Be 3 (μ‐OH) 3 (H 2 O) 6 ] 3+ cations form six‐mem‐bered Be 3 O 3 rings with boat conformation and distorted tetrahedrally coordinated beryllium atoms with the terminally coordinated H 2 O molecules. The structure ist characterized by a complicated three dimensional hydrogen‐bridging network including O–H ··· O, O–H ··· Cl, and O–H ··· NCCH 3 contacts. DFT calculations result in nearly planar [Be 3 (OH) 3 ] six‐membered ring conformations.