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

M. Swart; E. Rosler; F.M. Bickelhaupt

doi:10.1002/ejic.200700228

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

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

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-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 language	English
Pages (from-to)	3646-3654
Journal	European Journal of Inorganic Chemistry
Issue number	23
DOIs	https://doi.org/10.1002/ejic.200700228
Publication status	Published - 2007

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10.1002/ejic.200700228

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title = "Proton affinities in water of maingroup-element Hydrides - Effects of hydration and methyl substitution",

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",

author = "M. Swart and E. Rosler and F.M. Bickelhaupt",

year = "2007",

doi = "10.1002/ejic.200700228",

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AU - Swart, M.

AU - Rosler, E.

AU - Bickelhaupt, F.M.

PY - 2007

Y1 - 2007

N2 - 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

AB - 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

U2 - 10.1002/ejic.200700228

DO - 10.1002/ejic.200700228

M3 - Article

SN - 1434-1948

SP - 3646

EP - 3654

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 23

ER -

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

Abstract

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