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.