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首页> 外文期刊>Crystallography reports >A Close Look at the Molecular Structure, Prototropic Behavior and Supramolecular Architecture of (E)-4-Bromo-2-[(phenylimino)methyl]-5-methoxyphenol by Spectroscopic, Crystallographic, and Computational Methods
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A Close Look at the Molecular Structure, Prototropic Behavior and Supramolecular Architecture of (E)-4-Bromo-2-[(phenylimino)methyl]-5-methoxyphenol by Spectroscopic, Crystallographic, and Computational Methods

机译：通过光谱，结晶和计算方法，仔细研究（e）-4-溴-2- [（苯基咪唑酯-2- [（苯基咪唑酯）-5-甲氧基苯酚的分子结构，原发性行为和超分子结构

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摘要

In this study, the molecular structure, prototropic behavior and supramolecular architecture of a new Schiff base have been studied in depth using spectroscopic (UV-vis), crystallographic (XRD) and computational (HOMA and DFT) methods. Regarding the molecular structure and prototropy, the XRD, DFT and HOMA results show that the compound exists in phenol-imine form. The HOMA indices for the structural evaluation show that the compound has a pure aromatic structure in solid state. UV-vis spectra of the compound dissolved in four different solvents were investigated in order to determine which tautomeric form of the compound is dominant in the solution. It is found that the compound prefers only phenol-imine form in apolar solvents while both phenol-imine and keto amine forms appear in polar solvents. This is because polar solvent decrease the activation energy, and thus, it becomes possible to observe both forms in the solution. For an energetic approach, the tautomeric conversion between two forms of the compound was investigated by a PES scan process and close energy values were obtained for two tautomers. Investigation of non-covalent interactions underlines the active roles of C-H center dot center dot center dot O H-bonds and C center dot center dot center dot Br interactions in constructing the supramolecular network of the compound.
机译：在该研究中，使用光谱（UV-VI），晶体（XRD）和计算（HOMA和DFT）方法深入研究了新的Schiff基碱的分子结构，原发性行为和超分子结构。关于分子结构和原型，XRD，DFT和HOMA结果表明该化合物以酚醛形式存在。用于结构评价的HOMA指数表明该化合物具有固态的纯芳族结构。研究了溶解在四种不同溶剂中的化合物的UV-Vis光谱，以确定化合物的互变异构形式在溶液中显着。结果发现，该化合物仅更喜欢在恶性溶剂中的酚醛形式，而酚类亚胺和酮胺形式出现在极性溶剂中。这是因为极性溶剂降低了激活能量，因此，可以观察到溶液中的两种形式。对于能量的方法，通过PES扫描过程研究了两种形式的化合物之间的互变异构率，并获得两个互变异构体的闭合能值。非共价相互作用的研究强调了C-H中心点中心点中心点O H键和C中心点中心点中心点Br相互作用在构建化合物的超分子网络中的活性作用。

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  • 来源
    《Crystallography reports》 |2020年第3期|共6页
  • 作者

    Kastas G.; Kastas C. Albayrak;

  • 作者单位

    Samsun Univ Dept Aircraft Maintenance Fac Aeronaut &

    Astronaut Samsun Turkey;

    Sinop Univ Dept Chem Fac Arts &

    Sci Sinop Turkey;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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