tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center

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

doi:10.1021/jp204167u

tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center

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

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Abstract

We have conducted an extensive computational exploration of how the gas-phase tert-butyl cation affinities (t-BCA) of archetypal anionic and neutral bases across the periodic system are affected by stepwise replacement of all hydrogen atoms at the protophilic center with methyl substituents. This study was conducted using zeroth-order regular approximation relativistic density functional theory (DFT) at the BP86/QZ4P//BP86/TZ2P level. The trends are interpreted in terms of the steric effects of methyl substituents at the protophilic center of the anionic (Me

Original language	English
Pages (from-to)	8310-8315
Journal	Journal of Physical Chemistry A
Volume	115
DOIs	https://doi.org/10.1021/jp204167u
Publication status	Published - 2011

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title = "tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center",

abstract = "We have conducted an extensive computational exploration of how the gas-phase tert-butyl cation affinities (t-BCA) of archetypal anionic and neutral bases across the periodic system are affected by stepwise replacement of all hydrogen atoms at the protophilic center with methyl substituents. This study was conducted using zeroth-order regular approximation relativistic density functional theory (DFT) at the BP86/QZ4P//BP86/TZ2P level. The trends are interpreted in terms of the steric effects of methyl substituents at the protophilic center of the anionic (Me",

author = "J.M. Ruiz and {Fonseca Guerra}, C. and F.M. Bickelhaupt",

year = "2011",

doi = "10.1021/jp204167u",

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journal = "Journal of Physical Chemistry A",

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AU - Fonseca Guerra, C.

AU - Bickelhaupt, F.M.

PY - 2011

Y1 - 2011

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AB - We have conducted an extensive computational exploration of how the gas-phase tert-butyl cation affinities (t-BCA) of archetypal anionic and neutral bases across the periodic system are affected by stepwise replacement of all hydrogen atoms at the protophilic center with methyl substituents. This study was conducted using zeroth-order regular approximation relativistic density functional theory (DFT) at the BP86/QZ4P//BP86/TZ2P level. The trends are interpreted in terms of the steric effects of methyl substituents at the protophilic center of the anionic (Me

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DO - 10.1021/jp204167u

M3 - Article

SN - 1089-5639

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

ER -

tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center

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