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Theoretical insights into a colorimetric azo-based probe to detect copper ions

机译：基于比色偶氮的探针检测铜离子的理论见解

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摘要

In the present study, a colorimetric azobenzene-based probe (AZO 1) was reported that exhibits high selectivity toward Cu(2+)and undergoes a red to yellow colour change upon its detection. Density functional theory (DFT) calculations were carried out to investigate the mechanism of the probe discoloration. The differences in the binding energies of complexes of 2 : 1 and 1 : 1 stoichiometry indicated that a two-step complexation process takes place as the Cu(2+)content increases. However, the calculated absorption spectra suggested that a significant colour change would only be observed for the 1 : 1 AZO 1 : Cu(2+)complex. A HOMO-LUMO electronic transition was a key factor for the blue shift of the absorption bands of the probe. Further studies indicated that solvent molecules participate in the complexation and that the presence of theo-methoxy group in AZO 1 led to formation of an octahedral complex because of the additional chelating site. A significant change in the conformation of AZO 1, namely the rotation of theN,N-di(carboxymethyl)amino group around the N-C(Ar)bond by approximately 90 degrees, resulted in a larger HOMO-LUMO energy gap, and the corresponding alteration of the intramolecular charge transfer (ICT) from theN,N-di(carboxymethyl)amino group to the phenyl ring led to the observed colour change.
机译：在本研究中，报道了基于比色偶氮苯基探针（AZO 1），其对Cu（2+）表现出高选择性，并在其检测时经历红色至黄色变化。进行密度函数理论（DFT）计算，以研究探针变色的机制。复合物的结合能量为2：1和1：1以下化学计量的差异表明，随着Cu（2+）含量增加，发生两步络合过程。然而，计算的吸收光谱表明，仅为1：1 AZO 1：Cu（2+）复合物仅观察到显着的颜色变化。 Homo-Lumo电子转换是探针吸收带的蓝色偏移的关键因素。进一步的研究表明，溶剂分子参与络合物，并且由于附加的螯合位点，偶氮1的甲氧基的存在导致八面体复合物的形成。 AZO 1的构象的显着变化，即当时的旋转，N-DI（羧甲基）氨基围绕NC（Ar）键围绕大约90度，导致较大的HOMO-Lumo能隙，以及相应的改变从那时起，分子内电荷转移（ICT），N-DI（羧甲基）氨基向苯环导致观察到的颜色变化。

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  • 来源
    《RSC Advances》 |2020年第39期|共7页
  • 作者

    Pang Juan; Shu Li; Li Ming; Hu Xiaohong;

  • 作者单位

    Jinling Inst Technol Coll Mat Sci &

    Engn Nanjing 211169 Peoples R China;

    Hefei Univ Dept Chem &

    Mat Engn Hefei 230601 Peoples R China;

    Jinling Inst Technol Coll Mat Sci &

    Engn Nanjing 211169 Peoples R China;

    Jinling Inst Technol Coll Mat Sci &

    Engn Nanjing 211169 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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