Open-shell doublet character in a hexaazatrinaphthylene trianion complex

Jani O Moilanen; Benjamin M Day; Thomas Pugh; Richard A Layfield

doi:10.1039/c5cc04004c

Open-shell doublet character in a hexaazatrinaphthylene trianion complex

Chem Commun (Camb). 2015 Jul 21;51(57):11478-81. doi: 10.1039/c5cc04004c.

Authors

Jani O Moilanen¹, Benjamin M Day, Thomas Pugh, Richard A Layfield

Affiliation

¹ School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK. Richard.Layfield@manchester.ac.uk.

PMID: 26088395
DOI: 10.1039/c5cc04004c

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.