title: A theoretical study of imine hydrocyanation catalyzed by halogen-bonding.
abstract: A detailed theoretical study of the mechanism and energetics of an organocatalysis based on C=N activation by halogen-bonding is presented for the hydrocyanation of N-benzylidenemethylamine. The calculations at the level of scalar-relativistic gradient-corrected density functional theory give an insight in this catalytic concept and provide information on the characteristics of four different monodentate catalyst candidates acting as halogen-bond donors during the reaction.
authors.affiliation: Department of Chemistry, Institute for Theoretical Chemistry, University of Cologne, Greinstraße 4, 50939, Cologne, Germany.
authors.forename: Norah
authors.initials: N
authors.lastname: Heinz
authors.affiliation: Department of Chemistry, Institute for Theoretical Chemistry, University of Cologne, Greinstraße 4, 50939, Cologne, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Dolg
authors.affiliation: Department of Chemistry, Institute of Organic Chemistry, University of Cologne, Greinstraße 4, 50939, Cologne, Germany.
authors.forename: Albrecht
authors.initials: A
authors.lastname: Berkessel
keywords: density-functional theory; halogen-bonding; hydrocyanation; organocatalysis; reaction mechanism