title: Si-E (E = N, O, F) bonding in a hexacoordinated silicon complex: new facts from experimental and theoretical charge density studies.
abstract: The concept of hypervalency in molecules, which hold more than eight valence electrons at the central atom, still is a topic of constant debate. There is general interest in silicon compounds with more than four substituents at the central silicon atom. The dispute, whether this silicon is hypervalent or highly coordinated, is enlightened by the first experimental charge density determination and subsequent topological analysis of three different highly polar Si-E (E = N, O, F) bonds in a hexacoordinated compound. The experiment reveals predominantly ionic bonding and much less covalent contribution than commonly anticipated. For comparison gas-phase ab initio calculations were performed on this compound. The results of the theoretical calculations underline the findings of the experiment.
authors.affiliation: Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, 97074 Wuerzburg, Germany.
authors.forename: Nikolaus
authors.initials: N
authors.lastname: Kocher
authors.forename: Julian
authors.initials: J
authors.lastname: Henn
authors.forename: Boris
authors.initials: B
authors.lastname: Gostevskii
authors.forename: Daniel
authors.initials: D
authors.lastname: Kost
authors.forename: Inna
authors.initials: I
authors.lastname: Kalikhman
authors.forename: Bernd
authors.initials: B
authors.lastname: Engels
authors.forename: Dietmar
authors.initials: D
authors.lastname: Stalke