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

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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 languageEnglish
Pages (from-to)8310-8315
JournalJournal of Physical Chemistry A
Volume115
DOIs
Publication statusPublished - 2011

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