Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2023-10-01 DOI:10.1016/j.cdc.2023.101058

Dileep C．S． , Sahana D． , Lohith T．N． , Bienfait Kabuyaya Isamura , Sridhar M．A． , Jahnavi V． , Sandhya Rani N．

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引用次数: 0

Abstract

Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).

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2-E-（（4-羟基苯基）二氮烯基）苯甲酸的结构和超分子组织分析

利用本征相技术和单晶x射线衍射数据，测定了2-E-((4-羟基苯基)二氮基)苯甲酸的晶体结构。该化学物质结晶成具有Pbca空间群的正交晶体结构。在分子的单细胞中，每个不对称单元有四个构象。这些构象分布在β螺旋的整个长度上(Helliwell, 2020)。从结构数据中，赫希菲尔德表面及其相关的二维指纹图谱被创建出来，从而能够分析对晶体堆积贡献最大的化学相互作用。因此，可以确定H…H连接对总表面的贡献最大(34.8%)，其次是OH/HO相互作用(27%)和CH/HC相互作用(11%)。在DFT/B3LYP/ 6-31G (d, p)水平上计算了相互作用能网。这样就可以测量每个组件的能量贡献。结果表明，该分子的晶体堆积受到色散相互作用(-57.5 kJ/mol)的显著影响。

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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