In this context, we used the multicomponent Chichibabin pyridine synthesis reaction to synthesize a novel di(thiophen-2-yl) substituted and pyrene-pyridine fluorescent molecular hybrid. The computational (DFT and TD-DFT) and experimental investigations were performed to understand the photophysical properties of the synthesized new structural scaffold. The synthesized ligand displays highly selective fluorescent sensing properties towards Fe³⁺ ions when compared to other competitive metal ions (Al³⁺, Ba²⁺, Ca²⁺, Cd²⁺, Co²⁺, Cr³⁺, Cu²⁺, Fe²⁺, Hg²⁺, Na⁺, Ni²⁺, Pb²⁺, Sr²⁺, Sn²⁺ and Zn²⁺). The photophysical properties studies reveal that the synthesized hybrid molecule has a binding constant of 2.30 × 10³ M⁻¹ with limit of detection (LOD) of 4.56 × 10⁻⁵ M (absorbance mode) and 5.84 × 10^–5 M (emission mode) for Fe³⁺ ions. We believe that the synthesized pyrene-conjugated hybrid ligand can serve as a potential fluorescent chemosensor for the selective and specific detection of Fe³⁺ ions.

Graphical Abstract

中文翻译：

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二（噻吩-2-基）取代芘-吡啶共轭支架的合成和 DFT 见解：Fe(III) 离子的选择性、灵敏比色和比率荧光传感器

在这种情况下，我们使用多组分Chichibabin吡啶合成反应来合成新型二(噻吩-2-基)取代的芘-吡啶荧光分子杂化物。进行计算（DFT 和 TD-DFT）和实验研究，以了解合成的新结构支架的光物理性质。与其他竞争性金属离子（Al ³⁺、^Ba 2+ ^、 Ca ²⁺、 Cd ²⁺、 Co ²⁺、 Cr ³⁺、 Cu ²⁺、 Fe ²⁺、Hg ²⁺、Na ⁺、Ni ²⁺、Pb ²⁺、Sr ²⁺、Sn ²⁺和Zn ²⁺ )。光物理性质研究表明，合成的杂化分子的结合常数为2.30 × 10 ³  M ^-1，检测限（LOD）为4.56 × 10 ^-5  M（吸光模式）和5.84 × 10 ^–5  M（发射模式） ) 对于 Fe ³⁺离子。我们相信合成的芘缀合杂化配体可以作为潜在的荧光化学传感器，用于选择性和特异性检测Fe ³⁺离子。

图形概要