title: Homodiselenacalix[4]arenes: Molecules with Unique Channelled Crystal Structures.
abstract: A synthetic route towards homodiselenacalix[4]arene macrocycles is presented, based on the dynamic covalent chemistry of diselenides. The calixarene inner rim is decorated with either alkoxy or tert-butyl ester groups. Single-crystal X-ray analysis of two THF solvates with methoxy and ethoxy substituents reveals the high similarity of their molecular structures and alterations on the supramolecular level. In both crystal structures, solvent channels are present and differ in both shape and capacity. Furthermore, the methoxy-substituted macrocycle undergoes a single-crystal-to-single-crystal transformation during which the molecular structure changes its conformation from 1,3-alternate (loaded with THF/water) to 1,2-alternate (apohost form). Molecular modelling techniques were applied to explore the conformational and energetic behaviour of the macrocycles.
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium.
authors.forename: Joice
authors.initials: J
authors.lastname: Thomas
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium.
authors.forename: Liliana
authors.initials: L
authors.lastname: Dobrzańska
authors.affiliation: Biomolecular Architecture, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium.
authors.forename: Luc
authors.initials: L
authors.lastname: Van Meervelt
authors.affiliation: Unidad de Investigación y Desarrollo en Tecnología Farmacéutica, CONICET. Departamento de Farmacia, Universidad Nacional de Córdoba, Córdoba, Argentina.
authors.forename: Mario Alfredo
authors.initials: MA
authors.lastname: Quevedo
authors.affiliation: Department of Chemistry, Warsaw University, Pasteura 1, 02-093, Warsaw, Poland.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Woźniak
authors.affiliation: Department of Chemistry, Warsaw University, Pasteura 1, 02-093, Warsaw, Poland.
authors.forename: Marcin
authors.initials: M
authors.lastname: Stachowicz
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium.
authors.forename: Mario
authors.initials: M
authors.lastname: Smet
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium.|Design and Synthesis of Organic Semiconductors (DSOS), Institute for Materials Research (IMO-IMOMEC), Hasselt University, Agoralaan 1-Building D, 3590, Diepenbeek, Belgium.
authors.forename: Wouter
authors.initials: W
authors.lastname: Maes
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Heverlee, Belgium. wim.dehaen@chem.kuleuven.be.
authors.forename: Wim
authors.initials: W
authors.lastname: Dehaen
keywords: calixarenes; covalent chemistry; crystal engineering; molecular dynamics; selenium