Open-shell doublet character in a hexaazatrinaphthylene trianion complex

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

doi:10.1039/C5CC04004C

dc.contributor.author	Moilanen, Jani
dc.contributor.author	Day, Benjamin M.
dc.contributor.author	Pugh, Thomas
dc.contributor.author	Layfield, Richard A.
dc.date.accessioned	2016-06-08T07:41:13Z
dc.date.available	2016-06-08T07:41:13Z
dc.date.issued	2015
dc.identifier.citation	Moilanen, J., Day, B. M., Pugh, T., & Layfield, R. A. (2015). Open-shell doublet character in a hexaazatrinaphthylene trianion complex. <i>Chemical Communications</i>, <i>51</i>(57), 11478-11481. <a href="https://doi.org/10.1039/C5CC04004C" target="_blank">https://doi.org/10.1039/C5CC04004C</a>
dc.identifier.other	CONVID_24815100
dc.identifier.other	TUTKAID_66729
dc.identifier.uri	https://jyx.jyu.fi/handle/123456789/50165
dc.description.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 = 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.
dc.language.iso	eng
dc.publisher	RSC Publications
dc.relation.ispartofseries	Chemical Communications
dc.subject.other	hexaazatrinaphthylene
dc.title	Open-shell doublet character in a hexaazatrinaphthylene trianion complex
dc.type	article
dc.identifier.urn	URN:NBN:fi:jyu-201606062888
dc.contributor.laitos	Kemian laitos	fi
dc.contributor.laitos	Department of Chemistry	en
dc.contributor.oppiaine	Epäorgaaninen ja analyyttinen kemia	fi
dc.contributor.oppiaine	Inorganic and Analytical Chemistry	en
dc.type.uri	http://purl.org/eprint/type/JournalArticle
dc.date.updated	2016-06-06T09:15:05Z
dc.type.coar	http://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatus	peerReviewed
dc.format.pagerange	11478-11481
dc.relation.issn	1359-7345
dc.relation.numberinseries	57
dc.relation.volume	51
dc.type.version	acceptedVersion
dc.rights.copyright	© 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.
dc.rights.accesslevel	openAccess	fi
dc.subject.yso	magnesium
jyx.subject.uri	http://www.yso.fi/onto/yso/p3518
dc.relation.doi	10.1039/C5CC04004C
dc.type.okm	A1

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Open-shell doublet character in a hexaazatrinaphthylene trianion complex

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