title: Gating as a control element in constrictive binding and guest release by hemicarcerands.
abstract: Theoretical modeling of the dynamics of complexation and decomplexation of guest molecules by container molecules reveals that gating has a critical influence on the ease of formation and stability of host-guest complexes. Hosts equipped with gates can form very stable complexes with a variety of guests under readily achievable conditions. Gating involves conformational processes of the host molecule that alter the size of the portals through which guest molecules pass. "French door" and "sliding door" mechanisms of gate opening are identified.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA.
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
authors.forename: K
authors.initials: K
authors.lastname: Nakamura
authors.forename: C
authors.initials: C
authors.lastname: Sheu
authors.forename: A E
authors.initials: AE
authors.lastname: Keating
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D001554:Benzene / Q000737:chemistry; D055598:Chemical Phenomena; D002625:Chemistry, Organic; D002627:Chemistry, Physical; D008968:Molecular Conformation; D055601:Organic Chemistry Phenomena; D012984:Software; D012997:Solvents; D013816:Thermodynamics
chemical_list: D000097:Acetonitriles; D012997:Solvents; D001554:Benzene; C032159:acetonitrile