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Supramolecular cocrystals of O-H...O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties.
Acta Crystallographica Section B ( IF 2.684 ) Pub Date : 2020-03-19 , DOI: 10.1107/s2052520620001821
C Balakrishnan 1 , M Manonmani 1 , S Rafi Ahamed 2 , G Vinitha 3 , S P Meenakshisundaram 1 , R M Sockalingam 1
Affiliation  

Two cocrystals of 18‐crown‐6 with isophthalic acid derivatives, 5‐hydroxyisophthalic acid and trimesic acid, have been successfully grown by the slow evaporation solution growth technique. Crystal structures of (18‐crown‐6)·6(5‐hydroxyisophthalic acid)·10(H2O) (I) and (18‐crown‐6)·2(trimesic acid)·2(H2O) (II) elucidated by single crystal X‐ray diffraction reveal that both cocrystals pack the centrosymmetric triclinic space group P{\overline 1}. The molecules are associated by strong/weak hydrogen bonds, π…π and H…H stacking interactions. Powder X‐ray diffraction analyses, experimental and simulated from single‐crystal diffractogram data have been matched. The vibrational patterns in FT–IR spectra are used to identify the functional groups. The band gap energy is estimated by the application of the Kubelka–Munk algorithm. Hirshfeld surfaces derived from X‐ray diffraction analysis reveal the type of molecular interactions and their relative contributions. The constructed supramolecular assembly of crown ether cocrystal is thoroughly described. Both cocrystals exhibit a significant third‐order nonlinear optical response and it is observed that (I) possesses a significant first‐order molecular hyperpolarizability whereas it is negligible for (II).

中文翻译:

OH ... O氢键合18-crown-6与间苯二甲酸衍生物的超分子共晶体:Hirshfeld表面分析和三阶非线性光学性质。

通过缓慢蒸发溶液生长技术成功地生长了18-crown-6与间苯二甲酸衍生物的两个共晶体5-羟基间苯二甲酸和均苯三酸。(18-皇冠-6)·6(5-羟基间苯二甲酸)·10(H 2 O)(I)和(18-皇冠-6)·2(三甲酸)·2(H 2 O)( II)通过单晶X射线衍射阐明,这两个共晶都填充了中心对称的三斜空间群P {\ overline 1}。分子通过强/弱氢键,π…π和H…H堆积相互作用结合。通过单晶衍射图数据进行实验和模拟的粉末X射线衍射分析已经匹配。FT-IR光谱中的振动模式用于识别官能团。带隙能量是通过应用Kubelka-Munk算法估算的。从X射线衍射分析得出的Hirshfeld表面揭示了分子相互作用的类型及其相对作用。完整描述了冠醚共晶体的超分子组装体。两种共晶体均表现出显着的三阶非线性光学响应,并且观察到(I)具有显着的一阶分子超极化性,而对于(II)则可忽略不计。
更新日期:2020-03-19
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