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

Abstract

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 = N,N-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.