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 = 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.