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Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 28, 6420-6424 p.Article in journal (Refereed) Published
Abstract [en]

Multiconfigurational quantum chemical methods (complete active space self-consistent field (CASSCF)/second-order perturbation theory (CASPT2)) have been used to study the agostic interaction between the metal atom and H(C) in the methylidene metal dihydride complexes H2MCH2, where M is a second row transition metal or the actinide atoms Th or U. The geometry of some of these complexes is highly irregular due to the formation of a three center bond CH center dot center dot center dot M, where the electrons in the CH bond are delocalized onto empty or half empty orbitals of d- or f-type on the metal. No agostic interaction is expected when M = Y, where only a single bond with methylene can be formed, or when M = Ru, because of the lack of empty electron accepting metal valence orbitals. The largest agostic interaction is found in the Zr and U complexes.

Place, publisher, year, edition, pages
2007. Vol. 111, no 28, 6420-6424 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143887DOI: 10.1021/jp071914bPubMedID: 17580834OAI: oai:DiVA.org:uu-143887DiVA: diva2:392359
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08

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