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首页> 外文期刊>ACS Omega >Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives: Photophysics, Spectroscopy, Computation, and Ion Sensing
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Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives: Photophysics, Spectroscopy, Computation, and Ion Sensing

机译：双（吡唑基）吡啶衍生物的功能分子系统：光物理，光谱学，计算和离子传感

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摘要

A new series of conjugated donor?π–acceptor type of 2,6-bis(pyrazolyl)pyridine derivatives (compounds IK-(3–9) ) have been synthesized via Horner–Wadsworth–Emmons (HWE) reaction, starting from a common phosphonate precursor and diverse donor aromatic aldehydes and characterized by routine spectral analysis including elemental analysis. Compound IK-2 , one of the starting precursors, and molecule IK-3 , the first member of the donor?π–acceptor series, are additionally characterized by single-crystal X-ray structure determination. Compounds IK-2 and IK-3 are crystallized in P 1? (triclinic) and P 2_(1)/c (monoclinic) space groups, respectively. The absorption maxima in the electronic spectra of the title compounds shift mainly due to intramolecular charge transfer (ICT) between different donor (dibutyl and cyclic pyrrolidine) groups and the acceptor moiety [2,6-bis(pyrazolyl) pyridine]. Solution-state emission spectral studies of all these compounds show large solvent sensitive behavior with significant amounts of Stokes shifts. The large solvent dependence of the emission indicates that the excited state is stabilized in more polar solvents due to the ICT. All chromophores exhibit solid-state fluorescence behavior except compound IK-7 . The role of the position and nature of the donor functionalities in the conjugated backbone of overall donor moiety of compounds IK-(3–9) , on the electronic absorption properties of the title chromophores has been demonstrated, which has further been corroborated by density functional theory (DFT) and time-dependent DFT (TDDFT) computational studies. The emission spectral results of compounds IK-3 , IK-5 , and IK-7 have also been supported by the DFT and TDDFT calculations. A fluorescence lifetime study on this series also shows that the excited states are stabilized in more polar solvents. Finally, one of the chromophores (chromophore IK-4 ) in the title series has been shown to act as a selective molecular sensor (turn-off switch) for the Cu(II) ion.
机译：通过霍纳-沃兹沃思-埃蒙斯（HWE）反应合成了一系列新的共轭供体π-受体类型的2,6-双（吡唑基）吡啶衍生物（化合物IK-（3-9））。由常见的膦酸酯前体和各种供体芳族醛组成，并通过常规光谱分析（包括元素分析）进行表征。此外，还通过单晶X射线结构测定来表征化合物IK-2（一种起始前体）和分子IK-3（一种供体π-受体系列的第一个成员）。化合物 IK-2和 IK-3在 P 1中结晶？ （三斜）和 P 2_（1）/ （单斜）空间群。标题化合物在电子光谱中的吸收最大值发生偏移的主要原因是不同供体（二丁基和环状吡咯烷）基团与受体部分[2,6-双（吡唑基）吡啶]之间的分子内电荷转移（ICT）。所有这些化合物的溶液状态发射光谱研究表明，在较大的斯托克斯频移下，溶剂的敏感行为较大。发射对溶剂的依赖性很大，这表明由于ICT，激发态在极性更大的溶剂中稳定了。除化合物IK-7外，所有生色团均表现出固态荧光行为。已证明化合物 IK-（3-9）的总供体部分的共轭主链中供体官能团的位置和性质对标题生色团的电子吸收性质的作用，这一点已得到进一步证实通过密度泛函理论（DFT）和时变DFT（TDDFT）计算研究。 DFT和TDDFT计算也支持化合物 IK-3， IK-5和 IK-7的发射光谱结果。此系列的荧光寿命研究还表明，在更多极性溶剂中，激发态是稳定的。最后，标题系列中的一种生色团（生色团IK-4）已显示出可作为Cu（II）离子的选择性分子传感器（关断开关）。

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