title: Theoretical insights on the effects of mechanical interlocking of secondary amines with polyether macrocycles for frustrated-Lewis-pair-type hydrogen activation.
abstract: A frustrating environment: It has previously been shown that mechanical interlocking of secondary amines with polyether macrocycles enables these amines to activate H2 in the presence of B(C6F5)3. Density-functional calculations now show that the amine-macrocycle complex both preorganizes a frustrated Lewis pair minimum for H2 activation and stabilizes the product through strong hydrogen bonds.
authors.affiliation: Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S. C. Mullick Road, Kolkata 700032, India.
authors.forename: Sourav
authors.initials: S
authors.lastname: Bhunya
authors.forename: Ankan
authors.initials: A
authors.lastname: Paul
keywords: H2 activation; density-functional calculations; frustrated Lewis pairs; hydrogen bonds; van der Waals complexes