An increase in the water solubility of acenaphthene-1,2-dione (AD) with p-sulfonatocalix[4]arene (p-SC4) is studied by means of simple method using UV chamber and analysed quantitatively using LC. The host guest interaction of AD with p-SC4 is studied using UV–visible absorption and emission spectral studies. The electrochemical properties of AD in the presence of p-SC4 is investigated using cyclic voltammetry method. The mode of binding is investigated using 1H NMR and ROESY techniques. Computational modelling shows that there are various kinds of non-covalent interactions favour the stability of the complexes. The presence of bond critical points between phenyl rings of p-SC4 and AD molecules are confirmed through density functional theory (DFT) and atoms in molecules approaches. Our study clearly reveals that there is strong charge transfer process between p-SC4 (SO3 group) and AD (aryl C-H…O) molecule during the inclusion process. In addition to this, dispersion interaction plays a vital role in the AD absorption on p-SC4 moiety which is confirmed through BE calculations and bond critical points between aromatic clouds.

中文翻译：

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1,2-苊二酮与对磺化杯[4]芳烃的包合诱导水溶性及结合研究

通过使用 UV 室的简单方法研究苊- 1,2-二酮 (AD) 与对磺基杯[4] 芳烃 (p-SC4) 的水溶性增加，并使用 LC 进行定量分析。使用紫外-可见吸收和发射光谱研究 AD 与 p-SC4 的主客体相互作用。使用循环伏安法研究了在 p-SC4 存在下 AD 的电化学性质。使用 1 H NMR 和 ROESY 技术研究结合模式。计算模型表明，存在各种有利于配合物稳定性的非共价相互作用。通过密度泛函理论 (DFT) 和分子中的原子方法，证实了 p-SC4 和 AD 分子的苯环之间存在键合临界点。我们的研究清楚地表明，在包合过程中，p-SC4（SO3 基团）和 AD（芳基 CH…O）分子之间存在强烈的电荷转移过程。除此之外，分散相互作用在 p-SC4 部分的 AD 吸收中起着至关重要的作用，这通过 BE 计算和芳香云之间的键临界点得到证实。