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dc.contributor.authorMoilanen, Jani
dc.contributor.authorPower, Philip
dc.contributor.authorTuononen, Heikki
dc.date.accessioned2015-11-24T07:34:46Z
dc.date.available2015-11-24T07:34:46Z
dc.date.issued2010
dc.identifier.citationMoilanen, J., Power, P., & Tuononen, H. (2010). Nature of Bonding in Group 13 Dimetallenes: a Delicate Balance between Singlet Diradical Character and Closed Shell Interactions. <i>Inorganic Chemistry</i>, <i>49</i>(23), 10992-11000. <a href="https://doi.org/10.1021/ic101487g" target="_blank">https://doi.org/10.1021/ic101487g</a>
dc.identifier.otherCONVID_20145900
dc.identifier.otherTUTKAID_43894
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47793
dc.description.abstractThe nature of metal−metal bonding in group 13 dimetallenes REER (E = Al, Ga, In, Tl; R = H, Me, tBu, Ph) was investigated by use of quantum chemical methods that include HF, second order Møller−Plesset perturbation theory (MP2), coupled cluster (CCSD(T)), complete active space with (CASPT2) and without (CAS) second order perturbation theory, and two density functionals, namely, B3LYP and M06-2X. The results show that the metal−metal interaction in group 13 dimetallenes stems almost exclusively from static and dynamic electron correlation effects: both dialuminenes and digallenes have an important singlet diradical component in their wave function, whereas the bonding in the heavier diindenes and, in particular, dithallenes is dominated by closed shell metallophilic interactions. The reported calculations represent a systematic attempt to determine the metal and ligand dependent bonding changes in these systems.
dc.language.isoeng
dc.publisherACS
dc.relation.ispartofseriesInorganic Chemistry
dc.subject.otherryhmän 13 dimetalleenit
dc.subject.othergroup 13 dimetallenes
dc.titleNature of Bonding in Group 13 Dimetallenes: a Delicate Balance between Singlet Diradical Character and Closed Shell Interactions
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201511243771
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.updated2015-11-24T07:15:03Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange10992-11000
dc.relation.issn0020-1669
dc.relation.numberinseries23
dc.relation.volume49
dc.type.versionacceptedVersion
dc.rights.copyright© 2010 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/ic101487g


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