In ion pairing catalysis, the structures of advanced intermediates are often not accessible. Here, we present a combined experimental and computational study of ternary complexes in Brønsted acid catalysis, which show unexpected H-bond switching.
A computational study indicates that the pyridinium hydridoborate ion pair is the key intermediate for the full hydrogenation of 2,6-substituted pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2.
Computational Study of the Release of H2 from Ammonia Borane Dimer (BH3NH3)2 and Its Ion Pair Isomers.