title: Template effect where 1-3 molecules drive formation of a trimer carceplex.
abstract: The template effect in the formation of a trimer carceplex using 1-3 molecules as templates is explored. Thirteen different templates were studied and template ratios were measured for templates of like and unlike molecularity. Five transition-state models were studied for their binding abilities to see if these mirror the template ratios. The chemical shifts of the guests and the thermodynamic and kinetic values for templation suggest that binding is key, often tight, and that the guest determining step is formation of the last covalent bond. The molecular dynamics of guests as well as the conformational dynamics of both hosts and guests further addresses nature of the recognition between host and guest. Finally, we were surprised to discover that water can bind reversibly to the trimer carceplexes, which will have ramifications to any inner phase reactions conducted inside the cage.
authors.affiliation: Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, BC V6T 1Z1, Canada.
authors.forename: Darren A
authors.initials: DA
authors.lastname: Makeiff
authors.forename: John C
authors.initials: JC
authors.lastname: Sherman
mesh_terms: D001665:Binding Sites; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D013816:Thermodynamics