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 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)4299-4307
Number of pages9
JournalJournal of Molecular Modeling
Volume18
Issue number9
DOIs
Publication statusPublished - Sep 2012

Keywords

  • Caffeate anion
  • Complexation agent
  • Dual descriptor
  • Ligand
  • Local reactivity
  • Silver exploitation .

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Catalysis
  • Organic Chemistry
  • Inorganic Chemistry

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