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首页> 外文期刊>Crystal growth & design >Finding Rules Governing Layered Architectures of Trifluoroborate Potassium Salts in the Solid State
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Finding Rules Governing Layered Architectures of Trifluoroborate Potassium Salts in the Solid State

机译：查找规则的固态三氟硼酸钾盐分层体系结构

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摘要

A set of 15 new crystal structures of aryltrifluoroborate potassium salts (ArBF3-K+), with various substituents at the aromatic ring, is reported. The considered substituents belong to one of three groups: CF3, halogen atoms (F, Cl, Br, I), and alkoxy functions (OMe, OEt, (OPr)-Pr-i). All crystals were obtained via solvent evaporation, and the structural features were determined using single-crystal X-ray diffraction methods (including transferred aspherical atom model, TAAM). The resulting layered crystal structures were parametrized, whereas selected ones were additionally characterized computationally (using the periodic DFT approach). The data allowed for formulating basic rules characterizing a given layered structure of the parent phenyltrifluoroborate potassium salt derivative on the basis of the type and location of the aromatic ring substituents. These,layered structures can be classified as single or double sheet depending on the mutual arrangement of the potassium cations. The double-sheet type of the ionic layer is formed in the parent compound (PhBF3-K+) and most of its simple derivatives. This motif is broken into the single-sheet type by the presence of solvent molecules (water or acetone) or alkoxy groups. Another general observation is that the electron-donating ortho-substituents are coordinated to metal centers unless a more energetically favorable interaction can be formed (e.g., Br center dot center dot center dot I). Among the studied structures, layers interact one with another via various weak intermolecular interactions, i.e., from weak C-H center dot center dot center dot pi contacts, through C-H center dot center dot center dot O and C-H center dot center dot center dot F interactions, up to halogen bonds (I center dot center dot center dot I, Br center dot center dot center dot I, Br center dot center dot center dot F). The layered character of the studied crystal structures and a very significant difference in the strength of hydrophobic and hydrophilic interactions are reflected in the platelike crystal morphology and their common tendency to stratify parallel-to the layer planes.
机译：据报道，一组15个新的芳基三氟硼酸钾盐（ArBF3-K +）的晶体结构在芳环上具有各种取代基。所考虑的取代基属于三个基团之一：CF 3，卤素原子（F，Cl，Br，I）和烷氧基官能团（OMe，OEt，（OPr）-Pr-1）。所有晶体均通过溶剂蒸发获得，并使用单晶X射线衍射法（包括转移的非球面原子模型，TAAM）确定结构特征。对所得的层状晶体结构进行参数化，而对选定的晶体结构进行额外的计算表征（使用周期性DFT方法）。数据可用于根据芳香环取代基的类型和位置，制定表征母体三氟硼酸钾钾盐衍生物的给定层状结构的基本规则。这些层状结构可以根据钾阳离子的相互排列分为单层或双层。离子层的双层结构是在母体化合物（PhBF3-K +）及其大多数简单衍生物中形成的。由于存在溶剂分子（水或丙酮）或烷氧基，该基序被分为单页类型。另一个普遍的观察结果是，除非能形成在能量上更有利的相互作用（例如，Br中心点中心点中心点中心点I），否则给电子的原取代基与金属中心配位。在研究的结构中，各层之间通过各种弱分子间相互作用而相互作用，即从弱CH中心点中心点中心点pi接触，通过CH中心点中心点中心点O和CH中心点中心点中心点F相互作用，直至卤素键（I中心点中心点中心点I，Br中心点中心点中心点I，Br中心点中心点中心点F）。所研究晶体结构的层状特征以及疏水和亲水相互作用强度的非常显着差异反映在板状晶体形态及其平行于层平面分层的共同趋势中。

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