Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W≡O](7+) core

David W Brogden; John F Berry

doi:10.1039/c5cc02917a

Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W≡O](7+) core

Chem Commun (Camb). 2015 Jun 4;51(44):9153-6. doi: 10.1039/c5cc02917a.

Authors

David W Brogden¹, John F Berry

Affiliation

¹ Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, WI, USA. berry@chem.wisc.edu.

PMID: 25947092
DOI: 10.1039/c5cc02917a

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.