Density Functional Theory Analysis of Host–Guest Interactions in Cu(II)-Based Metal–Organic Frameworks for Pesticide Detection

A metal organic framework (MOF) (1), having the formula [Cu(4,4'-bipy)(sa)](n) (where 4,4'-bipy is 4,4'-bipyridine and sa is succinate dianion), has been synthesized under ambient conditions and characterized by single-crystal X-ray diffraction analysis. The surface of the MOF mimics a 2D honeycomb structure. The uncoordinated oxygen of succinate dianion has been explored for its interaction with toxic pesticides by theoretical density functional theory analysis, and it reveals the selective identification of atrazine- and dicofol-like pesticides. The rational design of Cu2+ MOFs with aliphatic acid is the key factor toward the identification of pesticides, as the same MOF background with Cd2+ does not show any significant interaction.