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Synthesis and computational mechanistic studies of copper selective molecular receptor
Author(s) -
Mohan Brij,
Modi Krunal,
Patel Chirag,
Kumar Sandeep,
Sharma Harish Kumar
Publication year - 2020
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201900161
Subject(s) - copper , chemistry , stoichiometry , metal , metal ions in aqueous solution , molecule , fluorescence , ion , binding site , photochemistry , organic chemistry , biochemistry , physics , quantum mechanics
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.