[(BeCl2)2(18‐Krone‐6)] und sein Hydrolyseprodukt [{Be3(μ‐OH)3(H2O)6}‐(18‐Krone‐6)]Cl3·3H2O: Kristallstrukturen und DFT‐Rechnungen
[(BeCl2)2(18‐Krone‐6)] und sein Hydrolyseprodukt [{Be3(μ‐OH)3(H2O)6}‐(18‐Krone‐6)]Cl3·3H2O: Kristallstrukturen und DFT‐Rechnungen
复制标题
[(BeCl2)2(18-Krone-6)] 和 sein Hydrolyseprodukt [{Be3(μ-OH)3(H2O)6}-(18-Krone-6)]Cl3·3H2O：Kristallstrukturen 和 DFT-Rechnungen
DOI：
--
复制
发表时间：
2010
期刊：
影响因子：
--
通讯作者：
K. Dehnicke
中科院分区：
文献类型：
--
作者：
Ralph Putcha;René Kolbig;F. Weller;B. Neumüller;W. Massa;K. Dehnicke
二氯化铍在二氯甲烷悬浮液中与18-crown-6反应生成分子中心对称配合物[(BeCl2)2(18-crown-6)](1)，通过单晶x射线衍射、振动光谱（IR、拉曼光谱）和DFT计算对其进行了表征。1在Z = 2的P21/n空间组单临床结晶。在100(2)K处的晶格维数：a = 747.5(1), b = 1373.9(1), c = 899.1(1) pm, β = 94.84(1)°，R1 = 0.0233。通过x射线衍射表征，得到了[{Be3（µOH）3(H2O)6}(18 crown-6)]Cl3*3H2O （2*3H2O）单晶。2在三斜空间群P1-中Z = 2结晶。在100(2)K处的晶格维数：a = 1046.04(9), b = 1236.12(11), c = 1275.72(13) pm, α = 80.233(8)°，β = 66.439(7)°，γ = 80.053(7)°，R1 = 0.0476。
Beryllium dichloride reacts in dichloromethane suspension with 18-crown-6 to give the molecular centrosymmetric complex [(BeCl2)2(18-crown-6)] (1), which was characterized by single crystal X-ray diffraction, by vibrational spectroscopy (IR, Raman), and by DFT calculations. 1 crystallizes monoclinically in the space group P21/n with Z = 2. Lattice dimensions at 100(2) K: a = 747.5(1), b = 1373.9(1), c = 899.1(1) pm, β = 94.84(1)°, R1 = 0.0233. Exposition of 1 to moist atmosphere leads to single crystals of [{Be3(µ OH)3(H2O)6}(18 crown-6)]Cl3*3H2O (2*3H2O), which are characterized by X-ray diffraction. 2 crystallizes in the triclinic space group P1- with Z = 2. Lattice dimensions at 100(2) K: a = 1046.04(9), b = 1236.12(11), c = 1275.72(13) pm, α = 80.233(8)°, β = 66.439(7)°, γ = 80.053(7)°, R1 = 0.0476.