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

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http://www.sciencedirect.com/science/article/pii/S2211715619300074

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