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, [NH 2 (CH 3 ) 2 ][Zn 4 O(bpt) 2 (bdc-NH 2 ) 0.5 ]·5DMF (where H 3 bpt = biphenyl-3,4′,5-tricarboxylate, H 2 bdc-NH 2 = 2-aminoterephthalic acid, and DMF = N, N -dimethylformamide), has been designed theoretically and synthesized experimentally. Its structure is composed of Zn 4 O(CO 2 ) 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.