Open-shell doublet character in a hexaazatrinaphthylene trianion complex

Moilanen, Jani; Day, Benjamin M.; Pugh, Thomas; Layfield, Richard A.

doi:10.1039/C5CC04004C

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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

Julkaistu sarjassa

Chemical Communications

Tekijät

Moilanen, Jani |

Day, Benjamin M. |

Pugh, Thomas |

Layfield, Richard A.

Päivämäärä

2015

Oppiaine

Epäorgaaninen ja analyyttinen kemia Inorganic and Analytical Chemistry

Tekijänoikeudet

© 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.

Julkaisija

RSC Publications

ISSN Hae Julkaisufoorumista

1359-7345

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