Contributions to β-deuterium isotope effects arising from internal rotations have been computed using complete anharmonic potentials for acetaldehyde, ethanol, and methyl acetate. The temperature dependence of the torsional contribution to the isotope effects was computed over 0-100°C using both the complete potentials and the harmonic approximation to the torsional potentials. For the equilibrium comparison between acetaldehyde and methyl acetate, the torsional contribution to the β-deuterium isotope effect was independent of temperature. The harmonic approximation was shown to be reliable in predicting isotope effects arising from torsional motions.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry