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Mechanistic Insight into the Cleavage of an Aromatic CC Bond by Tungsten
Author(s) -
Li Jun,
Yoshizawa Kazunari
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201101899
Subject(s) - cleavage (geology) , reductive elimination , bond cleavage , tungsten , quinoxaline , chemistry , combinatorial chemistry , computer science , computational chemistry , stereochemistry , organic chemistry , catalysis , materials science , fracture (geology) , composite material
The pathway for the cleavage of an aromatic CC 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).