Direct-dynamics approach to catalytic effects: The tautomerization of 3-hydroxyisoquinoline as a test case

Abstract

The dynamics of proton transfer of 3-hydroxyisoquinoline for the isolated molecule and the 1:1 complexes with water and acetic acid were investigated. The rate constant of tautomerization in the isolated molecule and in the complexes was calculated. The catalytic effects of complexation were evaluated by rate constant ratios.