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dc.contributor.authorKausamo, Anna
dc.contributor.authorTuononen, Heikki
dc.contributor.authorKrahulic, Kelly
dc.contributor.authorRoesler, Roland
dc.date.accessioned2015-11-20T11:30:35Z
dc.date.available2015-11-20T11:30:35Z
dc.date.issued2008
dc.identifier.citationKausamo, A., Tuononen, H., Krahulic, K., & Roesler, R. (2008). N-Heterocyclic Carbenes with Inorganic Backbones: Electronic Structures and Ligand Properties. <i>Inorganic Chemistry</i>, <i>47</i>(3), 1145-1154. <a href="https://doi.org/10.1021/ic7020929" target="_blank">https://doi.org/10.1021/ic7020929</a>
dc.identifier.otherCONVID_17432885
dc.identifier.otherTUTKAID_28501
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47774
dc.description.abstractThe electronic structures of known N-heterocyclic carbenes (NHCs) with boron, nitrogen, and phosphorus backbones are examined using quantum chemical methods and compared to the experimental results and to the computational data obtained for a classical carbon analogue, imidazol-2-ylidene. The σ-donor and π-acceptor abilities of the studied NHCs in selected transition-metal complexes are evaluated using a variety of approaches such as energy and charge decomposition analysis, as well as calculated acidity constants and carbonyl stretching frequencies. The study shows that the introduction of selected heteroatoms into the NHC backbone generally leads to stronger metal−carbene bonds and therefore improves the ligand properties of these systems. The backdonation of π-electron density from the metal to the ligand is found to be strong in complexes of the studied NHCs with group 11 metals, where it constitutes up to nearly 35% of the total orbital interaction energy. The ligand properties of the aluminum analogues of some of the reported NHCs with boron backbones are also assessed.
dc.language.isoeng
dc.publisherACS
dc.relation.ispartofseriesInorganic Chemistry
dc.subject.otherN-heterosykliset karbeenit
dc.subject.otherelektronirakenne
dc.subject.otherN-heterocyclic carbenes
dc.subject.otherelectronic structure
dc.titleN-Heterocyclic Carbenes with Inorganic Backbones: Electronic Structures and Ligand Properties
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201511193719
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2015-11-19T10:15:05Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange1145-1154
dc.relation.issn0020-1669
dc.relation.numberinseries3
dc.relation.volume47
dc.type.versionacceptedVersion
dc.rights.copyright© 2008 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1021/ic7020929
dc.type.okmA1


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