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Substitution effects on the binding interactions of redox-active arylazothioformamide ligands and copper(I) salts
Supramolecular Chemistry  (IF1.688),  Pub Date : 2020-07-30, DOI: 10.1080/10610278.2020.1795172
Rabina Pradhan, Vincent M. Groner, Kaylaa L. Gutman, Zachariah M. Heiden, Mark F. Roll, James G. Moberly, Kristopher V. Waynant

ABSTRACT The straightforward synthesis of redox-active arylazothioformamide (ATF) ligands allows for electronic diversity as to measure the weak-binding interactions of transition metal salts in supramolecular coordination complexes. A small library of para-substituted ATFs was created with varied electronic components to evaluate how electron-donating and electron-withdrawing groups alter binding association constants. Following full characterisation, including single-crystal X-ray diffraction, UV-Vis titration studies were performed using copper(I) salts to assess the Host:Guest binding. Simultaneously, substitutions were evaluated computationally by modelling the Gibbs’ Free Energy change of the rotational barriers from ligand crystal structures to the predicted metal coordinating species and the various complexes. The multi-model association calculations and experimental measurements interplay to help limit error propagations and reliably predict the more accurate binding models. Through a thorough investigation it was found that experimentally, each ligand supports a 2:1 binding model yet may employ unique binding mechanisms to achieve that model. GRAPHICAL ABSTRACT