Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies.,Acta Crystallographica Section B

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Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-07-13 , DOI: 10.1107/s2052520620006873
Labhini Singla ₁ , Hare Ram Yadav ₁ , Angshuman Roy Choudhury ₁

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Intermolecular interactions involving the aromatic C—F group in the absence of other strong hydrogen bond acceptors is the theme of this article. Weak interactions involving fluorine are known to generate various supramolecular synthons, thereby altering the crystal structures of small organic molecules. It is demonstrated that the weak interactions involving organic fluorine play a major role in directing crystal packing of highly flexible organic molecules like diphenyl tetrahydroisoquinolines reported herein. The intramolecular C—H…F hydrogen bonds are found to be significant in controlling the molecular conformation in specific cases wheras the intermolecular interactions involving the C—F groups result in a wide range of supramolecular synthons involving C—H…F and C—F…F—C interactions. The interactions are studied computationally to provide insight into their energies and the topology of the interactions is studied using Atoms in Molecules. C—H…F—C interactions are found to be quite stabilizing in nature with the stabilization energy of −13.9 kcal mol⁻¹.

中文翻译：

四氟化四氢异喹啉衍生物中氟介导的分子间相互作用的评估：合成和计算研究。

本文的主题是在不存在其他强氢键受体的情况下，涉及芳族CF基的分子间相互作用。已知涉及氟的弱相互作用会产生各种超分子合成子，从而改变有机小分子的晶体结构。已证明，涉及有机氟的弱相互作用在指导高度柔性的有机分子（如本文报道的二苯基四氢异喹啉）的晶体堆积中起主要作用。发现在特定情况下，分子内CHF氢键在控制分子构象方面很重要，因为涉及CF基的分子间相互作用会导致涉及CHF和CF的多种超分子合成子…FC互动。通过计算研究相互作用，以深入了解其能量，并使用分子中的原子研究相互作用的拓扑。发现C–H…F–C相互作用在本质上非常稳定，稳定能量为-13.9 kcal mol^-1。

更新日期：2020-07-13

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