Turning Frustration into Bond Activation: A Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs

Just before splitting: A mechanistic model has been proposed for H2 activation by sterically demanding phosphine–borane Lewis pairs. There is theoretical evidence for noncovalent intermolecular association of donor–acceptor molecules to form a flexible but energetically strained complex, which provides preorganized active centers for heterolytic HH bond cleavage (see picture). Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2008/z705586_s.html or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.