| Abstract: | Conformational analysis of 3-carboxybenzisoxazole and its 4-hydroxy-substituted derivative was performed by a semiempirical molecular dynamics approach. The most stable conformers of the reactants and transition states from these simulations were used in calculations of the kinetic isotope effects of carbon, nitrogen, oxygen and deuterium. It was shown that the conformation of either reactant or transition state can significantly affect the magnitude of an isotope effect, especially for atoms involved in hydrogen bonding. |
