title: In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.
abstract: We synthesize a series of imine cage molecules where increasing the chain length of the alkanediamine precursor results in an odd-even alternation between [2 + 3] and [4 + 6] cage macrocycles. A computational procedure is developed to predict the thermodynamically preferred product and the lowest energy conformer, hence rationalizing the observed alternation and the 3D cage structures, based on knowledge of the precursors alone.
authors.affiliation: Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Liverpool, L69 7ZD, UK.
authors.forename: Kim E
authors.initials: KE
authors.lastname: Jelfs
authors.forename: Edward G B
authors.initials: EG
authors.lastname: Eden
authors.forename: Jamie L
authors.initials: JL
authors.lastname: Culshaw
authors.forename: Stephen
authors.initials: S
authors.lastname: Shakespeare
authors.forename: Edward O
authors.initials: EO
authors.lastname: Pyzer-Knapp
authors.forename: Hugh P G
authors.initials: HP
authors.lastname: Thompson
authors.forename: John
authors.initials: J
authors.lastname: Bacsa
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: Dave J
authors.initials: DJ
authors.lastname: Adams
authors.forename: Andrew I
authors.initials: AI
authors.lastname: Cooper
mesh_terms: D018360:Crystallography, X-Ray; D003500:Cyclization; D007097:Imines / Q000138:chemical synthesis* / Q000737:chemistry; D046911:Macromolecular Substances / Q000138:chemical synthesis / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D013816:Thermodynamics
chemical_list: D007097:Imines; D046911:Macromolecular Substances