Sulfur Groups Improve the Performance of Triazole- and Triazolium-Based Interaction Units in Anion Binding.

Mónica Álvarez-PérezMarina VeladoDiego García-PuentesElena SáezCristina VicentRoberto Fernández de la PradillaAlma VisoMaría C de la TorreMiguel A Sierra

Published in: The Journal of organic chemistry (2017)

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.

Keyphrases

density functional theory
dna binding
ionic liquid
magnetic resonance
binding protein
high resolution
molecular dynamics
electronic health record
big data
mass spectrometry
artificial intelligence
solid state