Revisiting caffeate's capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor--a conceptual DFT approach.

Journal of Molecular Modeling
Jorge Ignacio Martínez-Araya

Abstract

Caffeic acid (C(9)H(8)O(4)) and its conjugate base C(9)H(7)O(4) (-) (anionic form-known as caffeate) were analyzed computationally through the use of quantum chemistry to assess their intrinsic global and local reactivity using the tools of conceptual density functional theory. The anionic form was found to be better at coordinating the silver cation than caffeic acid thus suggesting the use of caffeate as a complexation agent. The complexation capability of caffeate was compared with that of some of the most common ligand agents used to coordinate silver cations. Local reactivity descriptors allowed identification of the preferred sites on caffeate for silver cation coordination thus generating a plausible silver complex. All silver complexes were analyzed thermodynamically considering interaction energies in both gas and aqueous phases; the complexation free energy in aqueous phase was also determined. These results suggest that more attention be paid to the caffeate anion and its derivatives because this work has shed new light on the behavior of this anion in the recovery of silver cations that could be exploited in silver mining processes in a environmentally friendly way.

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Citations

Oct 20, 2015·Physical Chemistry Chemical Physics : PCCP·Jorge Ignacio Martínez-ArayaDaniel Glossman-Mitnik
May 10, 2013·The Journal of Physical Chemistry. B·Jorge Ignacio Martínez-ArayaDaniel Glossman-Mitnik
Sep 14, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Jul 22, 2019·BMC Research Notes·Norma Flores-HolguínDaniel Glossman-Mitnik
Sep 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Jul 28, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Mar 25, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Juan FrauDaniel Glossman-Mitnik

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