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首页> 外文期刊>Chemistry: A European journal >Conformational Flexibility of Tetralactam Macrocycles and Their Intermolecular Hydrogen-Bonding Patterns in the Solid State
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Conformational Flexibility of Tetralactam Macrocycles and Their Intermolecular Hydrogen-Bonding Patterns in the Solid State

机译：固态中四内酰胺大环的构象柔性及其分子间氢键模式

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摘要

Despite their rigid scaffold, tetralactam macrocycles (TLMs) display a remarkable degree of conformational flexibility, as revealed by analysis of the corresponding X-ray crystal structures. This flexibility is not limited to the rotatability of the TLM amide groups but also applies to the m-xylene rings, and it thus has a great impact on the overall shape of the macrocycle cavity. The conformational properties of the TLMs give rise to a broad variety of intermolecular hydrogen-bonding patterns, including infinite ladders, an interesting catemer motif, and short CH···O=C hydrogen bonds. These results are in accord with previous theoretical calculations, support a structural model proposed earlier for an interpretation of scanning tunneling microscopy images, and substantially contribute to the understanding of the adaptability of macrocyclic scaffolds, which is crucial for guest binding or templated syntheses with TLMs.
机译：尽管有相应的X射线晶体结构分析，但四内酰胺大环化合物（TLM）尽管具有刚性骨架，但仍显示出显着的构象柔韧性。这种柔性不仅限于TLM酰胺基团的可旋转性，而且还适用于间二甲苯环，因此对大环腔的整体形状有很大的影响。 TLM的构象性质产生了各种各样的分子间氢键模式，包括无限的阶梯，有趣的catemer基序和短的CH··O = C氢键。这些结果与以前的理论计算相符，支持了较早提出的用于解释扫描隧道显微镜图像的结构模型，并极大地有助于了对大环支架的适应性的理解，这对于客体结合或与TLM模板合成至关重要。

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