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Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals

机译：解决固态中弱氟接触的谜题：定期对氟化有机晶体进行DFT研究

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摘要

The nature and strength of weak interactions with organic fluorine in the solid state are revealed by periodic density functional theory (periodic DFT) calculations coupled with experimental data on the structure and sublimation thermodynamics of crystalline organofluorine compounds. To minimize other intermolecular interactions, several sets of crystals of perfluorinated and partially fluorinated organic molecules are considered. This allows us to establish the theoretical levels providing an adequate description of the metric and electron-density parameters of the C–F?F–C interactions and the sublimation enthalpy of crystalline perfluorinated compounds. A detailed comparison of the C–F?F–C and C–H?F–C interactions is performed using the relaxed molecular geometry in the studied crystals. The change in the crystalline packing of aromatic compounds during their partial fluorination points to the structure-directing role of C–H?F–C interactions due to the dominant electrostatic contribution to these contacts. C–H?F–C and C–H?O interactions are found to be identical in nature and comparable in energy. The factors that determine the contribution of these interactions to the crystal packing are revealed. The reliability of the results is confirmed by considering the superposition of the electrostatic potential and electron density gradient fields in the area of the investigated intermolecular interactions.
机译：通过周期性密度泛函理论（周期性DFT）计算，以及有关晶体有机氟化合物的结构和升华热力学的实验数据，揭示了与固态有机氟弱相互作用的性质和强度。为了最小化其他分子间的相互作用，考虑了全氟化和部分氟化的有机分子的几组晶体。这使我们能够建立理论水平，以充分描述C-F→F-C相互作用的度量和电子密度参数以及晶体全氟化合物的升华焓。使用研究的晶体中松弛的分子几何结构，可以对C–F？F–C和C–H？F–C相互作用进行详细的比较。芳族化合物部分氟化期间晶体堆积的变化表明，由于这些触点的主要静电作用，C–H→F–C相互作用具有结构指导作用。发现C–H？F–C和C–H？O相互作用在性质上是相同的，在能量上是可比的。揭示了确定这些相互作用对晶体堆积的贡献的因素。通过考虑所研究的分子间相互作用区域中静电势和电子密度梯度场的叠加，可以确定结果的可靠性。

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