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- Title
Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table.
- Authors
Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F. Matthias
- Abstract
We have carried out an extensive exploration of gas-phase alkali metal cation affinities (AMCA) of archetypal anionic bases across the periodic system using relativistic density functional theory at ZORA-BP86/QZ4P//ZORA-BP86/TZ2P. AMCA values of all bases were computed for the lithium, sodium, potassium, rubidium and cesium 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 AMCAs of all anionic (XH n-1−) constituted by main group-element hydrides of groups 14-17 along the periods 2-6. In particular, we wish to establish the trend in affinity for a cation as the latter varies from proton to, and along, the alkali cations. Our main purpose is to understand these trends in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital theory together with a quantitative bond energy decomposition analyses (EDA).
- Subjects
RUBIDIUM compounds; ALKALI metal compounds; MOLECULAR orbitals; MOLECULAR physics; MOLECULAR theory
- Publication
Chemistry - An Asian Journal, 2017, Vol 12, Issue 19, p2604
- ISSN
1861-4728
- Publication type
Article
- DOI
10.1002/asia.201700956