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Structural and computational understanding of weak interactions in “bridge-flipped” isomeric tetrafluoro-bis-benzylideneanilines†
CrystEngComm ( IF 2.6 ) Pub Date : 2017-12-26 00:00:00 , DOI: 10.1039/c7ce01872j Shallu Dhingra 1, 2, 3, 4 , Dibya Jyoti Barman 4, 5, 6 , Hare Ram Yadav 4, 7, 8, 9 , Jusaina Eyyathiyil 4, 10, 11 , Prasanta Bhowmik 4, 7, 8, 9 , Parmeet Kaur 4, 7, 8, 9 , Debashis Adhikari 4, 7, 8, 9 , Angshuman Roy Choudhury 4, 7, 8, 9
CrystEngComm ( IF 2.6 ) Pub Date : 2017-12-26 00:00:00 , DOI: 10.1039/c7ce01872j Shallu Dhingra 1, 2, 3, 4 , Dibya Jyoti Barman 4, 5, 6 , Hare Ram Yadav 4, 7, 8, 9 , Jusaina Eyyathiyil 4, 10, 11 , Prasanta Bhowmik 4, 7, 8, 9 , Parmeet Kaur 4, 7, 8, 9 , Debashis Adhikari 4, 7, 8, 9 , Angshuman Roy Choudhury 4, 7, 8, 9
Affiliation
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A structural investigation of the crystal structures of nine pairs of tetra-fluorinated “bridge-flipped” bis-benzylideneanilines has been conducted. The crystal packing patterns were analyzed in terms of intermolecular interactions involving the fluorine and nitrogen atoms (i.e., C–H⋯F, F⋯F, C–H⋯π, F⋯π, π⋯π, N⋯π, and C–H⋯N interactions). The stabilization energies offered by these different interactions have been estimated by computational methods using Gaussian 09. Interestingly, strong π⋯π interaction is found only in six exceptional cases, contradicting the general opinion that the π⋯π-stacking synthon is a robust supramolecular synthon. Thus, other intermolecular interactions such as C–F⋯π, C–H⋯π and N⋯π interactions, which are equally strong in stabilizing crystal packing, are also considered to understand the final supramolecular arrangements. These results demonstrate that by changing the orientation of –CH![[double bond, length as m-dash]](https://www.rsc.org/images/entities/char_e001.gif)
N–, one can obtain different supramolecular assemblies through various types of intermolecular interactions. The lattice energy was calculated and decomposed into various components using the semi-classical density sums (SCDS) PIXEL method. A detailed analysis of these interactions based on both experimental and computational methods is provided in the manuscript.
中文翻译：
对“桥翻转”异构四氟-双-亚苄基苯胺中的弱相互作用的结构和计算理解†
已经对九对四氟化“桥翻转”的双亚苄基苯胺的晶体结构进行了结构研究。根据涉及氟和氮原子的分子间相互作用（即，C–H⋯F，F⋯F，C–H⋯π，F⋯π，π⋯π，N⋯π和C–H⋯N相互作用）。这些不同的相互作用提供的稳定能已通过使用高斯09的计算方法进行了估计。有趣的是，仅在六种特殊情况下才发现强大的π⋯π相互作用，这与普遍认为π⋯π堆积合成子是鲁棒的超分子合成子相反。 。因此，在稳定晶体堆积方面同样强大的其他分子间相互作用，例如C–F⋯π，C–H⋯π和N⋯π相互作用，也被认为可以理解最终的超分子排列。这些结果表明，通过改变–CH的方向N–，可以通过各种类型的分子间相互作用获得不同的超分子组装。计算了晶格能量，并使用半经典密度和（SCDS）PIXEL方法将其分解为各种成分。手稿中提供了基于实验和计算方法对这些相互作用的详细分析。
更新日期：2017-12-26
N–, one can obtain different supramolecular assemblies through various types of intermolecular interactions. The lattice energy was calculated and decomposed into various components using the semi-classical density sums (SCDS) PIXEL method. A detailed analysis of these interactions based on both experimental and computational methods is provided in the manuscript.
中文翻译：
对“桥翻转”异构四氟-双-亚苄基苯胺中的弱相互作用的结构和计算理解†
已经对九对四氟化“桥翻转”的双亚苄基苯胺的晶体结构进行了结构研究。根据涉及氟和氮原子的分子间相互作用（即，C–H⋯F，F⋯F，C–H⋯π，F⋯π，π⋯π，N⋯π和C–H⋯N相互作用）。这些不同的相互作用提供的稳定能已通过使用高斯09的计算方法进行了估计。有趣的是，仅在六种特殊情况下才发现强大的π⋯π相互作用，这与普遍认为π⋯π堆积合成子是鲁棒的超分子合成子相反。 。因此，在稳定晶体堆积方面同样强大的其他分子间相互作用，例如C–F⋯π，C–H⋯π和N⋯π相互作用，也被认为可以理解最终的超分子排列。这些结果表明，通过改变–CH的方向
N–，可以通过各种类型的分子间相互作用获得不同的超分子组装。计算了晶格能量，并使用半经典密度和（SCDS）PIXEL方法将其分解为各种成分。手稿中提供了基于实验和计算方法对这些相互作用的详细分析。
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