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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/21542

Title: Homodiselenacalix[4]arenes: Molecules with Unique Channelled Crystal Structures
Authors: Thomas, Joice
Dobrzanska, Liliana
Van Meervelt, Luc
Alfredo Quevedo, Mario
Wozniak, Krzysztof
Stachowicz, Marcin
Smet, Mario
Maes, Wouter
Dehaen, Wim
Issue Date: 2016
Publisher: WILEY-V C H VERLAG GMBH
Citation: CHEMISTRY-A EUROPEAN JOURNAL, 22 (3), p. 979-987
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-tosingle- 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.
Notes: Dehaen, W (reprint author), Katholieke Univ Leuven, Dept Chem, Mol Design & Synth, Celestijnenlaan 200F, B-3001 Heverlee, Belgium.
URI: http://hdl.handle.net/1942/21542
DOI: 10.1002/chem.201503385
ISI #: 000368906200020
ISSN: 0947-6539
Category: A1
Type: Journal Contribution
Validation: ecoom, 2017
Appears in Collections: Research publications

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