Bonding in germatranyl cation and germatranes

Igor S Ignatyev, Tom Sundius, Dmitriy V Vrazhnov, Tatiana A Kochina, Mikhail G Voronkov

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    Sammanfattning

    "Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an ""external'' bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens. (C) 2007 Elsevier B.V. All rights reserved."
    Originalspråkengelska
    TidskriftJournal of Organometallic Chemistry
    Volym692
    Sidor (från-till)5697-5700
    Antal sidor4
    ISSN0022-328X
    DOI
    StatusPublicerad - 2007
    MoE-publikationstypA1 Tidskriftsartikel-refererad

    Citera det här