Issue 44, 2015

Not all density functionals are created equal: the case of the missing electron in the oxidized [W–W[triple bond, length as m-dash]O]7+ core

Abstract

The location of the unpaired electron in the new mixed-valent (W2)IV,V trication [W2O(dpa)4]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.

Graphical abstract: Not all density functionals are created equal: the case of the missing electron in the oxidized [W–W [[triple bond, length as m-dash]] O]7+ core

Supplementary files

Article information

Article type
Communication
Submitted
08 Apr 2015
Accepted
30 Apr 2015
First published
30 Apr 2015

Chem. Commun., 2015,51, 9153-9156

Author version available

Not all density functionals are created equal: the case of the missing electron in the oxidized [W–W[triple bond, length as m-dash]O]7+ core

D. W. Brogden and J. F. Berry, Chem. Commun., 2015, 51, 9153 DOI: 10.1039/C5CC02917A

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