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Reactions in Anhydrous Liquid Ammonia: Syntheses and Crystal Structures of [M(NH3)8]I2 (M = Eu, Yb) with Bicapped Trigonal‐Prismatic Octaammine Lanthanoid(II) Cations
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2020-06-10 , DOI: 10.1002/zaac.202000181 Stefan S. Rudel 1 , Tim Graubner 1 , Antti J. Karttunen 2 , Florian Kraus 1
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2020-06-10 , DOI: 10.1002/zaac.202000181 Stefan S. Rudel 1 , Tim Graubner 1 , Antti J. Karttunen 2 , Florian Kraus 1
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The compounds [M(NH3)8]I2 (M = Eu, Yb) were obtained from reactions in anhydrous liquid ammonia solutions as side products. They were characterized by single‐crystal X‐ray diffraction and found to be isotypic to the compounds [Ca(NH3)8]X2 (X = Cl, Br, I). The coordination sphere of the lanthanoid(II) cations is not square‐antiprismatic but much better described as bicapped trigonal‐prismatic. In contrast, quantum‐chemical gas‐phase calculations show the square‐antiprismatic coordination polyhedron (point group S8) to be energetically favored over the bicapped trigonal prism and the latter is not even a true local minimum. Obviously, hydrogen bonding and eventually other weak interactions have an impact on the observed bicapped trigonal‐prismatic coordination sphere of the [M(NH3)8]2+ cations in the solid state.
中文翻译：
无水液氨中的反应：[M（NH3）8] I2（M = Eu，Yb）的合成和晶体结构与加盖的三棱柱八方八胺镧系元素（II）阳离子
化合物[ M（NH 3）8 ] I 2（M = Eu，Yb）是从无水液态氨溶液中作为副产物获得的。它们通过单晶X射线衍射表征，发现与化合物[Ca（NH 3）8 ] X 2（X = Cl，Br，I）同型。镧系（II）阳离子的配位范围不是方形反棱形，而是更好地描述为三棱形三角形棱形。相比之下，量子化学气相计算显示平方反棱角配位多面体（点组S 8）在能量上优于二等分三角形棱镜，而后者甚至不是真正的局部最小值。显然，氢键和最终的其他弱相互作用对固态的[ M（NH 3）8 ] 2+阳离子的二尖峰三角形棱柱形配位球具有影响。
更新日期：2020-06-10
中文翻译：
无水液氨中的反应：[M（NH3）8] I2（M = Eu，Yb）的合成和晶体结构与加盖的三棱柱八方八胺镧系元素（II）阳离子
化合物[ M（NH 3）8 ] I 2（M = Eu，Yb）是从无水液态氨溶液中作为副产物获得的。它们通过单晶X射线衍射表征，发现与化合物[Ca（NH 3）8 ] X 2（X = Cl，Br，I）同型。镧系（II）阳离子的配位范围不是方形反棱形，而是更好地描述为三棱形三角形棱形。相比之下，量子化学气相计算显示平方反棱角配位多面体（点组S 8）在能量上优于二等分三角形棱镜，而后者甚至不是真正的局部最小值。显然，氢键和最终的其他弱相互作用对固态的[ M（NH 3）8 ] 2+阳离子的二尖峰三角形棱柱形配位球具有影响。
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