Hydride affinities of cationic maingroup-element hydrides across the periodic table

Hydride affinities of cationic maingroup-element hydrides across the periodic table

We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 29...

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Bibliographic Details
Main Authors: Eva Blokker, Caroline G.T. Groen, J. Martijn van der Schuur, Auke G. Talma, F. Matthias Bickelhaupt
Format: Article
Language:English
Published: Elsevier 2019-01-01
Series:Results in Chemistry
Subjects:
Hydride affinities
Bond theory
Density functional calculations
Thermochemistry
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715619300074
Description
Summary:We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 298 K HAs of all cationic maingroup-element hydrides (XHn–1+) in which we have varied the central atom X along groups 14–17 and periods 2–6. Our main purpose is to understand the emerging trends in HA values in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital (MO) theory together with a quantitative bond energy decomposition analysis (EDA).
ISSN:2211-7156

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