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

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22 Citas (Scopus)

Resumen

Caffeic acid (C9;H8.;O4;) and its conjugate base C9;H7;O4; - (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.

Idioma originalInglés
Páginas (desde-hasta)4299-4307
Número de páginas9
PublicaciónJournal of Molecular Modeling
Volumen18
N.º9
DOI
EstadoPublicada - sep 2012

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Informática aplicada
  • Teoría computacional y matemáticas
  • Catálisis
  • Química orgánica
  • Química inorgánica

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