Synthesis and computational mechanistic studies of copper selective molecular receptor

0538019 - ÚFCH JH 2021 RIV US eng J - Journal Article
Mohan, B. - Modi, Krunal M. - Patel, Ch. - Kumar, S. - Sharma, H. K.
Synthesis and computational mechanistic studies of copper selective molecular receptor.
Vietnam Journal of Chemistry. Roč. 58, č. 2 (2020), s. 221-230. ISSN 0866-7144. E-ISSN 2572-8288
R&D Projects: GA ČR GA17-18108S
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:61388955
Keywords : fluorescent sensor * in-silico * complexes * recognition * chemosensor * Cu2+ Receptor * sensor * electronic transitions * Molecular Docking * Density Functional Theory
OECD category: Physical chemistry
Method of publishing: Open access

Although numerous molecular receptors for Cu2+ have been reported, it is not obvious to find a simple molecule as a selective receptor for Cu2+. Here we create a molecular receptor 4MHEB for Cu2+ 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:Cu2+ binding. Inspection in shifting of IR bands, different thermal behavior and oxidation and reduction peaks of complex shows binding of 4MHEB:Cu2+. HRMS m/z 322.0328, Benesi-Hildebrand method and Job's Plot results 1:1 (4MHEB:Cu2+) binding stoichiometry with the binding affinity K = 1.751x10(5) M-1. The docked pose of 4MHEB with Cu2+ ion, Key transitions, % Contribution was calculated by computational studies.
Permanent Link: http://hdl.handle.net/11104/0315850