A host–guest model designed between two hemispheres as Rebek imide receptor and different ligands via triple hydrogen bonding and π−π stacking interactions was surveyed to investigate the substituent effects. The association of Rebek imide with 2,6-di(isobutyramido)pyridine (X-Rebek imide || pyr) in the presence of electron donating/withdrawing substituents was studied (X = (NCH 3 ) 2 , OCH 3 , CH 3 , OH, H, F, Cl, Br and CN, CF 3 and NO 2 , where || and ∙∙∙ denote π–π stacking and hydrogen bonding). It was explained the variation in binding energies, energy decomposition, geometries, NMR properties, and electron density of mentioned complexes and effect of different types of the substituents in studied complexes was identified via computational chemistry at M05-2X/6-311++G** level of theory on π–π stacking and hydrogen bonding interactions.

中文翻译：

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具有 2,6-二（异丁酰氨基）吡啶环的取代 Rebek 酰亚胺中 π-π 堆积和氢键相互作用的关联：对 X-Rebek 酰亚胺||pyr 配合物的理论洞察

调查了在两个半球之间设计的主客体模型作为 Rebek 酰亚胺受体和不同的配体通过三重氢键和 π-π 堆积相互作用来研究取代效应。研究了在给电子/吸电子取代基存在下 Rebek 酰亚胺与 2,6-二(异丁酰氨基)吡啶 (X-Rebek 酰亚胺 || pyr) 的缔合 (X = (NCH 3 ) 2 , OCH 3 , CH 3 , OH、H、F、Cl、Br 和 CN、CF 3 和 NO 2 ，​​其中 || 和 ∙∙∙ 表示 π-π 堆积和氢键）。通过计算化学在 M05-2X/6-311++G 解释了上述配合物的结合能、能量分解、几何形状、核磁共振性质和电子密度的变化以及所研究配合物中不同类型取代基的影响** π-π 堆积和氢键相互作用的理论水平。