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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester
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Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester

机译：二核氰基苯基硼酸酯的超分子布置和光物理性质

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摘要

Boronic esters are useful building blocks for crystal engineering and the generation of supramolecular architectures, including macrocycles, cages and polymers (one‐, two‐ and three‐dimensional), with potential utility in diverse fields such as separation, storage and luminescent materials. The novel dinuclear cyanophenylboronic ester described herein, namely 4,4′‐(2,4,8,10‐tetraoxa‐3,9‐diboraspiro[5.5]undecane‐3,9‐diyl)dibenzonitrile, C 19 H 16 B 2 N 2 O 4 , was prepared by condensation of 4‐cyanophenylboronic acid and pentaerythritol and fully characterized by elemental analysis, IR and NMR ( 1 H and 11 B) spectroscopy, single‐crystal X‐ray diffraction analysis and TG‐DSC (thermogravimetry–differential scanning calorimetry) studies. In addition, the photophysical properties were examined in solution and in the solid state by UV–Vis and fluorescence spectroscopies. Density functional theory (DFT) calculations with ethanol as solvent reproduced reasonably well the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) of the title compound. Hirshfeld surface and fingerprint plot analyses are presented to illustrate the supramolecular connectivity in the solid state.
机译：耐候酯是用于晶体工程的有用的构建块，包括宏r克，笼和聚合物（单，两维），包括分离，储存和发光材料等不同领域的潜在效用。本文所述的新型二核氰基苯硼硼酸酯，即4,4' - （2,4,8,10-四氧化硅-3,9-Diboraspiro [5.5]未甲壳蛋白-3,9-二基）二苯并腈，C 19 H 16 B 2 N 2 O 4，通过4-氰基苯基硼酸和季戊四醇的缩合来制备，并通过元素分析，IR和NMR（1小时和11b）光谱，单晶X射线衍射分析和TG-DSC（热重分析扫描量热法）研究。此外，通过UV-Vis和荧光光谱在溶液中和固态中检测光学性性质。用乙醇的密度函数理论（DFT）计算作为溶剂相当良好地再现HOMO（最高占用的分子轨道）和标题化合物的LUMO（最低未占用的分子轨道）。提出了HIRSHFELD表面和指纹曲线分析，以说明固态中的超分子连接。

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