title: Exploring the relationship between the conformation and pKa: can a pKa value be used to determine the conformational equilibrium?
abstract: Four substituted cis and trans-4,5-dihydroxyhexahydropyridazines that were expected to undergo pH induced conformational switching were synthesized and carefully investigated by NMR analyses and calculations. For two of the compounds a large difference in pKa existed between the two possible chair conformers and for one compound this resulted in conformational switching as a result of pH change. For the first time it is shown that the pKa directly reflects the conformational equilibrium of conformers.
authors: Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark. bols@chem.ku.dk.
authors: Jacob
authors: J
authors: Ingemar Olsen
authors: Stephan P A
authors: SP
authors: Sauer
authors: Christian
authors: C
authors: Marcus Pedersen
authors: Mikael
authors: M
authors: Bols