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Metal–organic frameworks (MOFs) are peculiar multimodal materials that find photocatalytic applications for the decomposition of lethal molecules present in the wastewater. In this investigation, two new d¹⁰-configuration-based MOFs, [Zn₂(L)(H₂O)(bbi)] (<b>1</b>) and [Cd₂(L)(bbi)] (<b>2</b>) (5,5-(1,4-phenylenebis(methyleneoxy)diisophthalic acid (H₂L) and 1,1′-(1,4-butanediyl)bis(imidazole) (bbi)), have been synthesized and characterized. The MOF <b>1</b> displayed a (4,6)-connected (3.4³.5²)(3².4⁴.5².6⁶.7) network topology, while <b>2</b> had a (3,10)-connected network with a Schläfli symbol of (4¹⁰.5¹¹.6²².7²)(4³)₂. These MOFs have been employed as photocatalysts to photodegrade nitrophenolic compounds, especially <i>p</i>-nitrophenol (PNP). The photocatalysis studies reveal that <b>1</b> displayed relatively better photocatalytic performance than <b>2</b>. Further, the photocatalytic efficacy of <b>1</b> has been assessed by altering the initial PNP concentration and photocatalyst dosage, which suggest that at 80 ppm PNP concentration and at its 50 mg concentration the MOF <b>1</b> can photo-decompose around 90.01% of PNP in 50 min. Further, radical scavenging experiments reveal that holes present over <b>1</b> and ·OH radicals collectively catalyze the photodecomposition of PNP. In addition, utilizing density of states (DOS) calculations and Hirshfeld surface analyses, a plausible photocatalysis mechanism for nitrophenol degradation has been postulated.