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首页> 外文期刊>Chemistry: A European journal >Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase
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Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase

机译：溶液，固态和（计算出的）气相中的多个多齿卤素键

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摘要

The binding properties of neutral halogen-bond donors (XB donors) bearing two multidentate Lewis acidic motifs toward halides were investigated. Employing polyfluorinated and polyiodinated terphenyl and quaterphenyl derivatives as anion receptors, we obtained X-ray crystallographic data of the adducts of three structurally related XB donors with tetraalkylammonium chloride, bromide, and iodide. The stability of these XB complexes in solution was determined by isothermal titration calorimetry (ITC), and the results were compared to X-ray analyses as well as to calculated binding patterns in the gas phase. Density functional theory (DFT) calculations on the gas-phase complexes indicated that the experimentally observed distortion of the XB donors during multiple multidentate binding can be reproduced in 1:1 complexes with halides, whereas adducts with two halides show a symmetric binding pattern in the gas phase that is markedly different from the solid state structures. Overall, this study demonstrates the limitations in the transferability of binding data between solid state, solution, and gas phase in the study of complex multidentate XB donors.
机译：研究了带有两个多齿路易斯酸性基序的中性卤素键供体（XB供体）对卤化物的结合性能。利用多氟和多碘化的三联苯和四联苯基衍生物作为阴离子受体，我们获得了三个结构相关的XB供体与氯化四烷基铵，溴化物和碘化物的加合物的X射线晶体学数据。这些XB配合物在溶液中的稳定性通过等温滴定热分析（ITC）确定，并将结果与​​X射线分析以及气相中的结合模式进行比较。在气相络合物上的密度泛函理论（DFT）计算表明，在多个多齿结合过程中，实验观察到的XB供体的畸变可以与卤化物以1：1的形式重现，而具有两个卤化物的加合物在气相中表现出对称的结合模式。与固态结构明显不同的气相。总的来说，这项研究表明，在复杂的多齿XB供体研究中，固态，溶液和气相之间的结合数据可传递性受到限制。

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