Journal
MAGNETIC RESONANCE IN CHEMISTRY
Volume 50, Issue 5, Pages 379-387Publisher
WILEY
DOI: 10.1002/mrc.3812
Keywords
NMR; 1H and 13C NMR chemical shift assignment; density functional theory calculations; thiazolo[5; 4-d]thiazoles; chemical shift prediction software; printable electronics
Funding
- BELSPO [IAP P6/27]
- IWT (Institute for the Promotion of Innovation by Science and Technology in Flanders) [060843]
- ONE-P [212311]
- FWO Vlaanderen (Research Foundation Flanders)
- FRS-FRFC [2.4.617.07.F]
- FUNDP
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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 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 observationsgiving support for the chemical shift assignment and providing a springboard for future screening and predictionsdemonstrating the benefits of a coordinated theoreticalexperimental approach. Copyright (c) 2012 John Wiley & Sons, Ltd.
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