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Issue 57, 2015
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Open-shell doublet character in a hexaazatrinaphthylene trianion complex

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Abstract

Three-electron reduction of hexaazatrinaphthylene (HAN) with a magnesium(I) reagent leads to [(HAN){Mg(nacnac)}3] (1), containing a [HAN]3− ligand with a spin of S = 1/2. Ab initio calculations reveal that the [HAN]3− ligand in 1 has a ground-state wave function with multiconfigurational properties, and can be described as a triradicaloid species with a small amount of open-shell doublet character.

Graphical abstract: Open-shell doublet character in a hexaazatrinaphthylene trianion complex

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Publication details

The article was received on 14 May 2015, accepted on 11 Jun 2015 and first published on 11 Jun 2015


Article type: Communication
DOI: 10.1039/C5CC04004C
Citation: Chem. Commun., 2015,51, 11478-11481
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    Open-shell doublet character in a hexaazatrinaphthylene trianion complex

    J. O. Moilanen, B. M. Day, T. Pugh and R. A. Layfield, Chem. Commun., 2015, 51, 11478
    DOI: 10.1039/C5CC04004C

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