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首页> 外文期刊>Journal of chemical crystallography >Crystallographic and Computational Studies of Non-Covalent Interactions of Molecular Clips with a Series of Small Solvent Molecules
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Crystallographic and Computational Studies of Non-Covalent Interactions of Molecular Clips with a Series of Small Solvent Molecules

机译：用一系列小溶剂分子的分子夹的非共价相互作用的结晶和计算研究

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摘要

Molecular clips hold the potential of self-association and the ability to form host-guest complexes. Here we describe the synthesis of a 1,2-dimethoxyphenyl terminated glycoluril molecular clip (2) that binds with smaller solvent molecules by H-C and C=OH-O non-covalent interactions. We obtained single crystals of 2 and 2+CH2Cl2, CH3OH, CH3CN, and DMF solvents complexed within the clip. These solvents always form two H-C interactions between the aromatic rings in the clip, and CH3OH formed an additional C=OH-O hydrogen bond with the glycoluril carbonyl group. Based on single crystal data we found that H-C interactions of 2+CH2Cl2 are stronger than 2+CH3CN and 2+DMF, due to the presence of stronger electron withdrawing groups in CH2Cl2, which lead to a decrease in dihedral angle of two glycoluril aromatic planes. We also investigated the non-covalent interaction energies of these solvent molecules with 2 using computational methods.Graphical Abstract Several solvent adducts of a glycoluril derivative have been isolated and characterized by single crystal X-ray diffraction, revealing two common piH-C non-covalent bonds within the molecular clip.
机译：分子剪辑具有自我关联的潜力和形成宿主 - 旅客复合物的能力。在这里，我们描述了通过H-C和C = OH-O非共价相互作用与较少溶剂分子结合的1,2-二甲氧基苯基的合成乙酰胆汁分子夹（2）。我们获得了2和2 + CH 2 Cl 2，CH 3 OH，CH 3 CN和夹在夹子内的DMF溶剂的单晶。这些溶剂总是在夹子中的芳环之间形成两个H-C相互作用，并且CH 3 OH与甘油硫脲羰基形成另外的C = OH-O氢键。基于单晶数据，我们发现2 + CH 2 Cl 2的HC相互作用强于2 + CH 3Cn和2 + DMF，由于CH 2 Cl 2中的较强的电子取出基团，这导致两种糖精芳香平面的二偏角角度降低。我们还使用计算方法研究了这些溶剂分子的非共价相互作用能量。图摘要通过单晶X射线衍射分离出糖精衍生物的几种溶剂加合物，揭示了两个常见的PIH-C非共价分子夹内的键。

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