Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides

J.M. Ruiz; R.J. Mulder; C. Fonseca Guerra; F.M. Bickelhaupt

doi:10.1002/jcc.21673

Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides

J.M. Ruiz, R.J. Mulder, C. Fonseca Guerra, F.M. Bickelhaupt

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

We have carried out an extensive exploration of gas-phase alkyl cation affinities (ACA) of archetypal anionic and neutral bases across the periodic system using zeroth order regular approximation-relativistic density functional theory at BP86/QZ4P//BP86/TZ2P. ACA values were computed for the methyl, ethyl, i-propyl and t-butyl cations and compared with the corresponding proton affinities (PA). One purpose of this work is to provide an intrinsically consistent set of values of the 298 K ACA of all anionic (XHân-1-) and neutral bases (XH

Original language	English
Pages (from-to)	681-688
Journal	Journal of Computational Chemistry
Volume	32
DOIs	https://doi.org/10.1002/jcc.21673
Publication status	Published - 2011

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abstract = "We have carried out an extensive exploration of gas-phase alkyl cation affinities (ACA) of archetypal anionic and neutral bases across the periodic system using zeroth order regular approximation-relativistic density functional theory at BP86/QZ4P//BP86/TZ2P. ACA values were computed for the methyl, ethyl, i-propyl and t-butyl cations and compared with the corresponding proton affinities (PA). One purpose of this work is to provide an intrinsically consistent set of values of the 298 K ACA of all anionic (XH{\^a}n-1-) and neutral bases (XH",

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AU - Bickelhaupt, F.M.

PY - 2011

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U2 - 10.1002/jcc.21673

DO - 10.1002/jcc.21673

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -

Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides

Abstract

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