The utilization of a stable 2D bilayer MOF for simultaneous study of luminescent and photocatalytic properties: experimental studies and theoretical analysis.

A new Pb(ii)-based 2D MOF comprising π-conjugated ligand 4'-(1-tetrazol-5-yl)-[1,1'-biphenyl]-3,5-dicarboxylic acid (TZBPDC) and having the formula {PbNa(TZBPDC)(DMF)} (1) has been synthesized. Structural characterization of 1 indicates that the MOF has a 4-connected (4,4) motif. The photoluminescent investigation indicates that 1 can behave as potential luminescent sensor for the detection of nitroaromatic compounds (NACs), especially 2,4-dinitrophenol (2,4-DNP) and ferric ions, through the decrease in its luminescence intensity. Additionally, 1 also displays excellent capacity for the photodegradation of methylene orange (MO), which is a constituent of wastewater discharge. The most plausible mechanisms for the decrease in the luminescent intensity of 1 in the presence of different NACs have been explored though theoretical calculations, and the photocatalysis of 1 for organic dyes has been addressed using density of states (DOS) and partial DOS calculations.