Open-shell doublet character in a hexaazatrinaphthylene trianion complex
Moilanen, J., Day, B. M., Pugh, T., & Layfield, R. A. (2015). Open-shell doublet character in a hexaazatrinaphthylene trianion complex. Chemical Communications, 51(57), 11478-11481. https://doi.org/10.1039/C5CC04004C
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Chemical CommunicationsDate
2015Copyright
© The Royal Society of Chemistry 2015. This is a final draft version of an article whose final and definitive form has been published by RSC. Published in this repository with the kind permission of the publisher.
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 = ½. Ab initio
calculations reveal that the [HAN]3– ligand in 1 has a groundstate
wave function with multiconfigurational properties, and
can be described as a triradicaloid species with a small
amount of open-shell doublet character.
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RSC PublicationsISSN Search the Publication Forum
1359-7345Keywords
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