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首页> 外文期刊>Crystal growth & design >Ethynyl group as a supramolecular halogen and C equivalent to C-H center dot center dot center dot C equivalent to C trimer synthon in 2,4,6-tris(4-ethynylphenoxy)-1,3,5-triazine
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Ethynyl group as a supramolecular halogen and C equivalent to C-H center dot center dot center dot C equivalent to C trimer synthon in 2,4,6-tris(4-ethynylphenoxy)-1,3,5-triazine

机译：乙炔基为超分子卤素，C等同于2,4,6-三（4-乙炔基苯氧基）-1,3,5-三嗪中的C-H中心点中心点中心点C等同于C三聚体

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Halogen-ethynyl interaction mimicry and the role of halogen trimer synthon (X center dot center dot center dot X)(3) in crystal packing have been discussed in several papers. However, the ethynyl trimer motif (C=C-H center dot center dot center dot C=C)(3) has not been systematically studied in crystal engineering. The (C=C-H center dot center dot center dot C=C)(3) synthon is reproduced in 10 isostructural host-guest crystalline adducts in the R (3) over bar space group. Not only are the ethynyl structures (4-EPOT) identical to the iodo series (4-IPOT) because of deliberate design but they also show tighter guest inclusion due to the stronger C=C-H center dot center dot center dot pi hydrogen bond compared to the I center dot center dot center dot I interaction. 4-EPOT-guest inclusion adducts are more stable than 4-IPOT inclusion compounds on the basis of Cerius(2) lattice energy computations (Delta E = similar to 8 kcal mol(-1)). The temperature for guest release in thermal gravimetric analysis from the 4-EPOT-host framework is higher than the solvent boiling point (T-onset - T-bp) by as much as 123 degrees C for CH2Cl2, 103 degrees C for C6F6, and 83 degrees C for Et2O. The guest molecules are included in the host cage by a good size fit and van der Waals interactions. Benzene is a guest in the slightly smaller hexagonal cavity of 4-EPOT, although its inclusion was not possible in 4-XPOT hosts (X = Cl, Br, I). Stretching frequency Delta nu of 14-25 cm(-1) in the infrared spectrum and hydrogen-bond shortening in the distance-angle scatter plot indicate cooperativity in extended (C=C-H center dot center dot center dot=C)(n) arrays. The "missing" (C=C-H center dot center dot center dot C=C)(3) synthon in isostructural halogen/ ethynyl motifs is now reported.
机译：卤素-乙炔相互作用模拟和卤素三聚体合成子（X中心点中心点中心点X）（3）在晶体包装中的作用已经讨论过。然而，乙炔基三聚体基序（C = C-H中心点中心点中心点C = C）（3）尚未在晶体工程中进行系统研究。 （C = C-H中心点中心点中心点C = C）（3）合成子在R（3）上的10个等空间主客体晶体加合物上复制，且形成间隔空间。乙炔基结构（4-EPOT）不仅由于精心设计而与碘系列（4-IPOT）相同，而且由于C = CH中心点中心点中心点pi氢键，与氢键相比，它们的结合力更强。 I中心点中心点中心点I交互。根据Cerius（2）晶格能量计算（Delta E =类似于8 kcal mol（-1）），4-EPOT-来宾包合物比4-IPOT包合物更稳定。从4-EPOT-主体构架进行热重量分析时，客体释放的温度比溶剂沸点（T-起始-T-bp）高出CH2Cl2 123°C，C6F6 103°C和Et2O为83摄氏度。客体分子通过良好的尺寸匹配和范德华相互作用而包含在宿主笼中。苯是4-EPOT稍小的六角形腔中的客体，尽管4-XPOT主体中不可能包含（X = Cl，Br，I）。红外光谱中14-25 cm（-1）的拉伸频率Delta nu和距离角散点图中的氢键缩短表明在扩展（C = CH中心点中心点中心点= C）（n）阵列中的协同作用。现在报道异结构卤素/乙炔基基序中的“缺失”（C ＝ C-H中心点中心点中心点C ＝ C）（3）合成子。

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