title: Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study.
abstract: The reaction of a trinuclear polyhydride complex Ru3H5(C5H5)3 with cyclopentadiene, C5H6, has been studied computationally. A mechanism for the experimentally observed selective C-C bond activation is proposed. All three Ru centers participate in various steps of the mechanism. The catalytic involvement of two cluster hydrides in the transformation of the C5Hn fragment is emphasized.
authors.affiliation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA.
authors.forename: Dmitry V
authors.initials: DV
authors.lastname: Khoroshun
authors.forename: Akiko
authors.initials: A
authors.lastname: Inagaki
authors.forename: Hiroharu
authors.initials: H
authors.lastname: Suzuki
authors.forename: Sergei F
authors.initials: SF
authors.lastname: Vyboishchikov
authors.forename: Djamaladdin G
authors.initials: DG
authors.lastname: Musaev
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma