Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W&z.tbd; O] super(7+) core

The location of the unpaired electron in the new mixed-valent (W sub(2)) super(IV,V) trication [W sub(2)O(dpa) sub(4)] super(3+) presents a challenge for DFT methods. EPR spectroscopy confirms the unpaired electron to be in the W(v)-oxo unit, in agreement with the predictions of hybrid functionals B...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 51; no. 44; pp. 9153 - 9156
Main Authors Brogden, David W, Berry, John F
Format Journal Article
LanguageEnglish
Published 01.05.2015
Subjects
Density
Functionals
Spectroscopy
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Summary:The location of the unpaired electron in the new mixed-valent (W sub(2)) super(IV,V) trication [W sub(2)O(dpa) sub(4)] super(3+) presents a challenge for DFT methods. EPR spectroscopy confirms the unpaired electron to be in the W(v)-oxo unit, in agreement with the predictions of hybrid functionals B3LYP and TPSSh, but contrary to the predictions of non-hybrid functionals.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1359-7345
1364-548X
DOI:10.1039/c5cc02917a