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首页> 外文期刊>Crystal growth & design >Nature of pi-interactions inn nitrogen-containing heterocyclic systems: A structural database analysis
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Nature of pi-interactions inn nitrogen-containing heterocyclic systems: A structural database analysis

机译：π相互作用客栈含氮杂环系统的性质：结构数据库分析

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摘要

Noncovalent interactions involving heteroaromatic ring systems play a major role in determining the function of many chemical as well as biological molecules. Therefore, detailed quantitative analyses of the pi-interactions (X-H---pi and pi---pi) were carried out for nitrogen-containing pi-systems (isoxazole, imidazole, and indole moieties). Statistical analysis of the geometrical properties for the oxygen, nitrogen, and carbon atom donors with the heterocyclic pi-system acceptors showed that carbon donors participate in relatively large numbers for X-H---pi interactions, and they adopt T-shaped geometry. The pi-pi interaction analysis was categorized into three types based on the involvement of the heterocyclic at-systems with themselves, with any other benzene ring present in that particular structure, and their influence on the formation of pi-interactions between benzene-benzene rings found in that particular compound. The pi-systems in all the three categories prefer to form offset stacking pi---pi interaction geometry. The benzene rings which normally favor the formation of T-shaped geometry are found to prefer offset stacking geometry, which may be due to the influence of the heteroatom. The pi-systems in these heterocyclic structures behave similar to the phenylalaninephenylalanine interactions in proteins, and therefore this quantitative analysis can serve as a guide for structural and biological studies.
机译：涉及杂芳族环系统的非共价相互作用在决定许多化学和生物分子的功能中起主要作用。因此，对含氮pi系统（异唑，咪唑和吲哚部分）的pi相互作用（X-H --- pi和pi --- pi）进行了详细的定量分析。对带有杂环pi系统受体的氧，氮和碳原子供体的几何性质的统计分析表明，碳供体以相对大量的形式参与X-H--pi相互作用，并且采用T形几何形状。 pi-pi相互作用分析根据杂环原子与它们自身的相互作用，特定结构中存在的任何其他苯环及其对苯-苯环之间pi相互作用形成的影响，分为三类。在该特定化合物中发现。所有这三类中的pi系统都倾向于形成偏移堆栈pi --- pi交互几何。发现通常有利于T形几何形状形成的苯环优选偏心堆积几何形状，这可能是由于杂原子的影响。这些杂环结构中的pi系统的行为类似于蛋白质中的苯丙氨酸与苯丙氨酸的相互作用，因此，这种定量分析可以为结构和生物学研究提供指导。

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