Journal
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
Volume 2012, Issue 30, Pages 5919-5927Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.201200739
Keywords
Density functional theory computations; IR spectroscopy; NMR spectroscopy; Organo-catalysis; Thiourea derivatives
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Funding
- Deutsche Forschungsgemeinschaft
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We present evidence that the privileged use of the 3,5-bis(trifluoromethyl)phenyl group in thiourea organocatalysis is due to the involvement of the ortho-CH bond in the binding event with Lewis-basic sites. We utilized a combination of low-temperature IR spectroscopy, 2D NMR spectroscopy, nano-MS (ESI) investigations, as well as density functional theory computations [M06/6-31+G(d,p), including solvent corrections as well as natural bond orbital and atoms-in-molecules analyses] to support our conclusions that bear implications for catalyst design.
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