Rational Design and Functionalization of a Zinc Metal–Organic Framework for Highly Selective Detection of 2,4,6-Trinitrophenol

To develop potential metal–organic frameworks (MOFs) for 2,4,6-trinitrophenol (TNP) detection, an amino-functionalized Zn-MOF, [NH₂(CH₃)₂]­[Zn₄O­(bpt)₂(bdc-NH₂)_0.5]·5DMF (where H₃bpt = biphenyl-3,4′,5-tricarboxylate, H₂bdc-NH₂ = 2-aminoterephthalic acid, and DMF = <i>N</i>,<i>N</i>-dimethylformamide), has been designed theoretically and synthesized experimentally. Its structure is composed of Zn₄O­(CO₂)₇ secondary building units linked by mixed ligands, exhibiting a three-dimensional framework. Fluorescence exploration revealed that the amino-functionalized Zn-MOF shows high selectivity and sensitivity for TNP, which agrees well with the predictions of theoretical simulations. This work provides a suitable means to develop new potential MOFs for TNP detection performance with a combination of experimental and theoretical perspectives