2-Nitroethanal conformations in solution: AnAb initio SCRF study

The structure of 2-nitroethanal has been studied at the MP2/6-31G^* level in the gas phase and in acetonitrile using a continuum model to represent the electrostatic solute-solvent interactions. The relative energies of the two stable conformations obtained are quite dependent on the media. Indeed, our computations predict a change of the most stable conformation from gas to polar solvent. These results are in agreement with experimental data for the axial/equatorial conformational equilibrium of 2-nitrocyclohexanone.