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Authordc.contributor.authorCárdenas, Carlos 
Authordc.contributor.authorAyers, Paul W. 
Cita de ítemdc.identifier.citationPhysical Chemistry Chemical Physics, Volumen 15, Issue 33, 2018, Pages 13959-13968
Abstractdc.description.abstractBy computing the electron-transfer energies for two million simulated double acid-base exchange reactions, we assess the reliability of the global hard-soft acid-base (HSAB) principle. We find that the HSAB principle is often thwarted by the tendency of strong acids to prefer strong bases. We define the strong-weak and hard-soft driving forces to characterize the strength of these two competing effects, and assess the reliability of the HSAB principle for different strengths and directions of the hard-soft and strong-weak driving forces. We provide a series of probability tables for making informed predictions about the preferred products of double acid-base exchange reactions. © 2013 The Owner Societies.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourcePhysical Chemistry Chemical Physics
Keywordsdc.subjectPhysics and Astronomy (all)
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleHow reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile