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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Hydrogen-bridged chelate ring-assisted π-stacking interactions
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Hydrogen-bridged chelate ring-assisted π-stacking interactions

机译：氢桥螯合环辅助π堆积相互作用

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摘要

A salicylideneaniline (SA) derivative, (6Z)-6-({[2-(hydroxymethyl)phenyl] amino}methylidene)-3,5-dimethoxycyclohexa-2,4-dien-1-one monohydrate, has an increased aromaticity within its hydrogen-bridged chelate ring owing to its NH character. In the reported crystal structure, nonconventional π-stacking interactions, which are referred to as hybrid π-stacking interactions, are observed between a quasiaromatic chelate ring, formed as a result of the resonance-assisted intramolecular hydrogen bond and ordinary aromatic rings. Besides, π-stacking interactions are also seen between two hydrogen-bridged quasiaromatic chelate rings, which are referred to as pure π-stacking interactions. A CSD search has revealed that both kinds of interactions are frequently observed in molecular crystals of SA derivatives in fully or partially NH tautomeric form, and aromaticity levels of certain fragments of SA derivatives have dramatic effects on their stacking arrangements. These interactions are distinguished from the usual π?π interactions by their formation character, i.e. both - and π-deficient and -deficient character of pure interactions is more pronounced than that of the hybrid ones.
机译：水杨基苯胺（SA）衍生物（6Z）-6-（{[[（（2-（羟甲基）苯基]氨基}亚甲基）-3,5-二甲氧基环己-2,4-二烯-1-酮一水合物在其内部具有增强的芳香性由于其NH特性，其氢桥螯合环。在报道的晶体结构中，观察到了由于共振辅助分子内氢键和普通芳族环形成的准芳香族螯合环之间的非常规π堆积相互作用，称为杂化π堆积相互作用。此外，在两个氢桥拟准螯合环之间也发现了π堆积相互作用，这被称为纯π堆积相互作用。 CSD搜索显示，经常在完全或部分NH互变异构形式的SA衍生物的分子晶体中观察到两种相互作用，并且SA衍生物某些片段的芳族水平对其堆叠排列有显着影响。这些相互作用与通常的π？π相互作用的区别在于它们的形成特征，即纯相互作用的-和π缺陷和-缺陷特征都比杂化相互作用更明显。

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