The arylazothioformamide (ATF) ligand has been shown to dissolve and complex a variety of transition metals and metal salts. The ability of this relatively benign ligand to dissolve solid metals provides incentive towards use in material purification as many technologies, including nanotechnologies contain trace metal impurities (TMIs). To fully understand ATF capabilities for material purification, binding association constants must be calculated and compared. Using X-ray crystal structures, computational models and experimental measurements, copper (I) salts have been shown to bind the ATF ligand in both 1:1 and 2:1 fashions with respect to counterion coordinating abilities (i.e: halide salts (Br, I) bind in a dimeric µ-X 1:1 manner and non-coordinating salts (BF<sub>4</sub> and PF<sub>6</sub>) bind 2:1 ). Association constants have been calculated using UV-Vis and NMR titration data individually as well as through a coupled model and compare well with both the 1:1 and 2:1 model fits. The coupling models and association constants will be presented as well as current synthetic and modeling challenges.

Coupling UV-Vis and NMR titration models to determine association constants of arylazothioformamide ligands with various copper(I) salts

256th National Meeting (2018)

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