The pathway for the cleavage of an aromatic C-C bond in quinoxaline by a tungsten(II) complex [W(PMe3)4(η2-CH 2PMe2)H] is explored by performing detailed DFT calculations. The real active complex was found to be [W(PMe3) 2(η2-CH2PMe2)H] rather than [W(PMe3)4]. The key step in the whole reaction is the reductive elimination of two hydrides that are located originally on quinoxaline (see scheme).
All Science Journal Classification (ASJC) codes
- Organic Chemistry