A 3D luminescent Zn( ii ) MOF for the detection of high explosives and the degradation of organic dyes: an experimental and computational study

A new metal–organic framework, formulated as {[Zn 2 (L)(DMF) 3 ]·2DMF·2H 2 O} ( 1 ), has been synthesized using a symmetrical rigid carboxylate ligand terphenyl-3,3′′,5,5′′-tetracarboxylic acid (H 4 L). Single-crystal X-ray diffraction analysis shows that 1 possesses a 3D uninodal 4-c lonsdaleite ( lon ) topology based on binuclear Zn clusters. 1 behaves as a fluorescent chemosensor for highly selective and sensitive detection of Fe 3+ /Fe 2+ ions, 2,4-dinitrophenol (2,4-DNP), p -nitrophenol (PNP) and 2,4,6-trinitrophenol (TNP). Furthermore, the photocatalytic properties of 1 for degradation of methyl violet (MV) and Rhodamine B (RhB) have been explored. The possible emission quenching of 1 in the presence of aromatic compounds has been addressed by theoretical calculations and the photocatalytic activity of 1 against organic dyes has been addressed using density of states (DOS) calculations.