The mechanism and regioselectivities of (NHC)nickel(ii)hydride-catalyzed cycloisomerization of dienes: a computational study

Transition metal-catalyzed hydroalkenylation is widely applied in organic synthesis to construct carbon–carbon bonds and synthesize substituted alkenes

Yuan Gao; K. N. Houk; Chun-Yu Ho; Xin Hong

2017

Scholarcy highlights

  • Transition metal-catalyzed hydroalkenylation is widely applied in organic synthesis to construct carbon–carbon bonds and synthesize substituted alkenes
  • The selectivity between the possible cycloisomerization products is determined by both the olefin insertion and β-hydride transfer steps
  • In the β-hydride transfer step, the hydride transfers to the internal olefin position selectively to avoid the steric repulsions between the bulky NHC ligand and the alkyl substituent of the olefin substrate
  • This selectivity of β-hydride transfer leads to the n-exo cyclization instead of the-exo cyclization
  • The mechanism and regioselectivities ofnickel(II)hydride-catalyzed cycloisomerization of dienes: a computational study

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