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Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W&z.tbd;O]7+ coreElectronic supplementary information (ESI) available: Experimental and theoretical details, figures and tables. CCDC 1058516. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cc02917a
The location of the unpaired electron in the new mixed-valent (W 2 ) IV,V trication [W 2 O(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 cont...
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| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Online Access: | Get full text |
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| Summary: | The location of the unpaired electron in the new mixed-valent (W
2
)
IV,V
trication [W
2
O(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.
Various DFT methods are tested to predict the location of the unpaired electron in the new mixed-valent (W
2
)
IV,V
trication [W
2
O(dpa)
4
]
3+
. |
|---|---|
| ISSN: | 1359-7345 1364-548X |
| DOI: | 10.1039/c5cc02917a |