Proton affinities in water of maingroup-element Hydrides - Effects of hydration and methyl substitution

M. Swart, E. Rosler, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We have computed the proton affinities in water of archetypal anionic and neutral bases across the periodic table using the generalized gradient approximation (GGA) of density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. The main purpose of this work is to provide an intrinsically consistent set of values of the 298-K proton affinities in agueous solution of all anionic (XH
Original languageEnglish
Pages (from-to)3646-3654
JournalEuropean Journal of Inorganic Chemistry
Issue number23
DOIs
Publication statusPublished - 2007

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