The constitution of 2-hydroxypyridine in aqueous solution

  title={The constitution of 2-hydroxypyridine in aqueous solution},
  author={Saul Wolfe and Noham Weinberg and Yihhuang Edward Hsieh},
  journal={Theoretical Chemistry Accounts},
A computational strategy that replicates the kinetics of the neutral, the acetic acid-catalyzed and the 2-hydroxypyridine-catalyzed aqueous hydration of carbonyl compounds has been employed to examine the tautomeric equilibrium between 2-hydroxypyridine (H) and 2-pyridone (P) in a 2 × 10−4 M aqueous solution at 298 K. In addition to H and P, the computations have taken into account the symmetrical HH and PP dimers, the HP dimer, and mono and dihydrates of H and P. The calculated [P]/[H… CONTINUE READING