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Title: | Combined experimental–theoretical NMR study on 2,5-bis(5-aryl-3-hexylthiophen-2-yl) thiazolo[5,4-d]thiazole derivatives for printable electronics | Authors: | VAN MIERLOO, Sarah Liégeois, V. KUDRJASOVA, Julija Botek, E. LUTSEN, Laurence Champagne, B. VANDERZANDE, Dirk ADRIAENSENS, Peter MAES, Wouter |
Issue Date: | 2012 | Source: | MAGNETIC RESONANCE IN CHEMISTRY, 50 (5), p. 379-387 | Abstract: | Four 2,5-bis(5-aryl-3-hexylthiophen-2-yl)thiazolo[5,4-d]thiazole derivatives have been synthesized and thoroughly characterized. The extended aromatic core of the molecules was designed to enhance the charge transport characteristics, and solubilizing hexyl side chains were introduced on the thiophene subunits to enable possible integration of these semiconducting small molecules in printable electronics. Complete elucidation of the chemical structures Q1 by detailed one-dimensional/two-dimensional NMR spectroscopy is described, providing interesting input for chemical shift prediction software as well, because limited experimental data on these types of compounds are currently available. Furthermore, theoretical calculations have assisted experimental observations — giving support for the chemical shift assignment and providing a springboard for future screening and predictions — demonstrating the benefits of a coordinated theoretical–experimental approach. | Keywords: | NMR; 1H and 13C NMR chemical shift assignment; density functional theory calculations; thiazolo[5,4-d]thiazoles; chemical shift prediction software; printable electronics | Document URI: | http://hdl.handle.net/1942/13293 | ISSN: | 0749-1581 | e-ISSN: | 1097-458X | DOI: | 10.1002/mrc.3812 | ISI #: | 000303116200008 | Rights: | Copyright © 2012 John Wiley & Sons, Ltd. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2013 |
Appears in Collections: | Research publications |
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