title: Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.
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.
authors: Vicerrectoría de Investigación y Desarrollo and Facultad de Ingeniería, Campus República, Sede Santiago, Universidad Pedro de Valdivia, Av. Libertador Bernardo O'Higgins 2222, 8370962, Santiago, Chile. jorge.martinez.doc@upv.cl
authors: Jorge Ignacio
authors: JI
authors: Martínez-Araya
mesh_terms: D002412:Cations / Q000737:chemistry; D003486:Cyanides / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D008958:Models, Molecular; D009994:Osmolar Concentration; D012834:Silver / Q000737:chemistry*; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D002412:Cations; D003486:Cyanides; D005740:Gases; D014867:Water; D012834:Silver