Sulfur Groups Improve the Performance of Triazole- and Triazolium-Based Interaction Units in Anion Binding
- 24 February 2017
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Organic Chemistry
- Vol. 82 (6) , 3341-3346
Abstract
An NMR comparative study of 1,2,3-triazole and triazolium anion recognition units containing sulfoxide, sulfone, and sulfoximine groups at C4 unveils an enhancement in binding ability up to ≈1 kcal/mol in acetone-d6 correlated with a theoretical increase of H5 acidity. DFT calculations provide insight into binding modes in line with experimental data for these receptors.Keywords
Funding Information
- Ministerio de Economía y Competitividad (CTQ2013-46459- C2-02-P, CTQ2013-46459-C2-01-P, CTQ2014-51912-EDC, CTQ2015-64597- C2-2-P)
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