TORSIONAL POTENTIALS AND CONFORMATIONAL STRUCTURES IN CHLOROSUBSTITUTED PROPANALS AS DETERMINED BY MOLECULAR MECHANICS CALCULATIONS

The conformational structures, energies, rotational barrier heights an d torsional force constants of chloro-substituted propanals were obtai ned using molecular mechanics calculations based on non-bonding intera tomic potentials derived from gas-phase data. Most of these molecules exist as complex conformational mixtures at room temperature.