Issue 57, 2015
From the journal:

Chemical Communications

Open-shell doublet character in a hexaazatrinaphthylene trianion complex†‡

Jani O. Moilanen,ab   Benjamin M. Day,a   Thomas Pugha  and  Richard A. Layfield*a  

* Corresponding authors

a School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK
E-mail: Richard.Layfield@manchester.ac.uk

b Department of Chemistry, University of Jyvaskala, Jyvaskala, P.O. Box 35, FI-40014, Finland

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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Article information

DOI
https://doi.org/10.1039/C5CC04004C
Article type
Communication
Submitted
14 May 2015
Accepted
11 Jun 2015
First published
11 Jun 2015

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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