Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 33, Pages 13959-13968Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp51134k
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Funding
- Fondecyt [11090013]
- Financiamiento Basal Para Centros Cientificos y Tecnologicos de Excelencia
- NSERC
- CILIS
- Fondo de Innovacion para la Competitividad, del Ministerio de Economia, Fomento y Turismo, Chile
- [ICM-P10-003-F]
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By 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.
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