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首页> 外文期刊>RSC Advances >New chair shaped supramolecular complexes-based aryl nicotinate derivative; mesomorphic properties and DFT molecular geometry
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New chair shaped supramolecular complexes-based aryl nicotinate derivative; mesomorphic properties and DFT molecular geometry

机译：新椅子形状的超分子复合物的基芳基烟酸衍生物;中晶特性和DFT分子几何形状

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摘要

A new series of chair-shaped liquid crystalline complexes were formed through 1?:?1 intermolecular hydrogen bonding between 4-(4-(hexyloxyphenylimino)methyl)phenyl nicotinate and 4-alkoxybenzoic acids, with different alkoxy chains. The mesomorphic behaviour of these supramolecular hydrogen-bonded complexes was investigated through differential scanning calorimetry and polarizing optical microscopy. The Fermi bands of the hydrogen bonding formation were confirmed through Fourier-transform infrared spectroscopy. Schlieren textures of the nematic phase (N) were observed for all prepared complexes. These thermotropic supramolecular complexes were confirmed also using density functional theory calculations. It was found that as the akoxy chain length increased the predicted total energy of the H-bonded complex also increased. The predicted data of the charge distribution explained the nematic mesophase which covered all 1?:?1 mixtures and it could be attributed to more end-to-end aggregations of the alkoxy chains with longer chain lengths. Moreover, formation of the H-bonded complexes greatly affected polarizability with respect to the individual compounds. The polarizability increased three and one third times compared with that of the free acid and base, respectively.
机译：通过1？：α1分子间氢粘合，在4-（4-（己氧基氧基氨基）甲基）苯基烟酸和4-烷氧基苯甲酸之间形成一系列新的椅子形液晶配合物。通过差示扫描量热法研究了这些超分子氢键复合物的中晶行为和偏振光学显微镜。通过傅里叶变换红外光谱证实氢键形成的费米带。对于所有制备的复合物，观察到向甲型相（N）的纹理纹理。使用密度官能理论计算，确认这些热辐射超分子复合物。结果发现，随着Akoxy链长增加，预测的H键合复合物的总能量也增加了。电荷分布的预测数据解释了所有1的列中的中间蛋白酶？：1混合物，它可归因于烷氧基链的更长的末端聚集，具有更长的链长。此外，H键合复合物的形成很大地影响各种化合物的极化性。与游离酸和碱的比较分别增加了三次和第三次的极化性。

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