Synthesis and computational mechanistic studies of copper selective molecular receptor

Although numerous molecular receptors for Cu 2+ have been reported, it is not obvious to find a simple molecule as a selective receptor for Cu 2+ . Here we create a molecular receptor 4MHEB for Cu 2+ metal ions. Observation of a new absorption band near 282 nm in UV‐visible spectra and enhancement in fluorescence intensity in emission spectra justify the binding 4MHEB:Cu 2+ binding. Inspection in shifting of IR bands, different thermal behavior and oxidation and reduction peaks of complex shows binding of 4MHEB:Cu 2+ . HRMS m/z 322.0328, Benesi‐Hildebrand method and Job's Plot results 1:1 (4MHEB:Cu 2+ ) binding stoichiometry with the binding affinity K = 1.751×10 5 M ‐1 . The docked pose of 4MHEB with Cu 2+ ion, Key transitions, % Contribution was calculated by computational studies.