Explaining reaction mechanisms using the dual descriptor: A complementary tool to the molecular electrostatic potential

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43 Citations (Scopus)

Abstract

The intrinsic reactivity of cyanide when interacting with a silver cation was rationalized using the dual descriptor (DD) as a complement to the molecular electrostatic potential (MEP) in order to predict interactions at the local level. It was found that DD accurately explains covalent interactions that cannot be explained by MEP, which focuses on essentially ionic interactions. This allowed the rationalization of the reaction mechanism that yields silver cyanide in the gas phase. Other similar reaction mechanisms involving a silver cation interacting with water, ammonia, and thiosulfate were also explained by the combination of MEP and DD. This analysis provides another example of the usefulness of DD as a tool for gaining a deeper understanding of any reaction mechanism that is mainly governed by covalent interactions. [Figure not available: see fulltext.]

Original languageEnglish
Pages (from-to)2715-2722
Number of pages8
JournalJournal of Molecular Modeling
Volume19
Issue number7
DOIs
Publication statusPublished - Jul 2013

Keywords

  • Ammonia
  • Complexation agent
  • Conceptual DFT
  • Cyanide anion
  • Dual descriptor
  • Ligand
  • Local reactivity
  • Silver complexes
  • Silver exploitation
  • Thiosulfate anion
  • Water

ASJC Scopus subject areas

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

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