title: Elucidation of a Sc(I) complex by DFT calculations and reactivity studies.
abstract: Sc(BrMgL)(2)Br (L = (R(2)NCH(2)CH(2)NCMe)(2)CH, R = H) was studied by DFT methods leading to the conclusion that this diamagnetic formal scandium(I) system enjoys stabilization of its Sc-based filled d(yz)() orbital by a delta-acceptor linear combination of BrMgL ring orbitals. Investigation of the reactivity of Sc(BrMgL)(2)Br (L = (R(2)NCH(2)CH(2)NCMe)(2)CH, R = Et) with H(2)O.B(C(6)F(5))(3) and (HOCH(2))(2)CMe(2), respectively, led to decomposition, with LMgBr being isolated in the latter case.
authors.affiliation: Institut für Anorganische Chemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany.
authors.forename: Ana-Mirela
authors.initials: AM
authors.lastname: Neculai
authors.forename: Christopher C
authors.initials: CC
authors.lastname: Cummins
authors.forename: Dante
authors.initials: D
authors.lastname: Neculai
authors.forename: Herbert W
authors.initials: HW
authors.lastname: Roesky
authors.forename: Gàbor
authors.initials: G
authors.lastname: Bunkòczi
authors.forename: Bernhardt
authors.initials: B
authors.lastname: Walfort
authors.forename: Dietmar
authors.initials: D
authors.lastname: Stalke