2-NITROETHANAL CONFORMATIONS IN SOLUTION - AN AB-INITIO SCRF STUDY

The structure of 2-nitroethanal has been studied at the MP2/6-31G lev el in the gas phase and in acetonitrile using a continuum model to rep resent the electrostatic solute-solvent interactions. The relative ene rgies of the two stable conformations obtained are quite dependent on the media. Indeed, our computations predict a change of the most stabl e conformation from gas to polar solvent. These results are in agreeme nt with experimental data for the axial/equatorial conformational equi librium of 2-nitrocyclohexanone.