title: Mechanistic insight into the cleavage of an aromatic C-C bond by tungsten.
abstract: The pathway for the cleavage of an aromatic C-C bond in quinoxaline by a tungsten(II) complex [W(PMe(3))(4)(η(2)-CH(2)PMe(2))H] is explored by performing detailed DFT calculations. The real active complex was found to be [W(PMe(3))(2)(η(2)-CH(2)PMe(2))H] rather than [W(PMe(3))(4)]. The key step in the whole reaction is the reductive elimination of two hydrides that are located originally on quinoxaline (see scheme).
authors.affiliation: Institute for Materials Chemistry and Engineering and International Research Centre for Molecular Systems, Kyushu University, Fukuoka 819-0395, Japan.
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.forename: Kazunari
authors.initials: K
authors.lastname: Yoshizawa