(Ph4P)2[Be3(μ‐OH)3(H2O)6]Cl5: Crystal Structure and DFT Calculations

Abstract

AbstractBis(tetraphenylphosphonium)‐tris(μ‐hydroxo)hexaaquatriberylliumpentachloride, (Ph4P)2[Be3(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$\bar{1}$, 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)°, 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.