AB-INITIO CALCULATIONS OF CONFORMATIONAL STRUCTURES AND ENERGIES IN CHLOROSUBSTITUTED ETHANES AND PROPANES

Ab initio molecular orbital calculations (HF/6-31G*) have been carried out on all chloroethanes and chloropropanes. Conformational structures and energies have been obtained and compared with experimental gas-phase data wherever available. Generally, the calculated structural parameter values are in good agreement with the observations. The calculated conformational energies correctly order the conformers for most molecules. However, significant discrepancies between observed and calculated values of conformational energies exist for some of the molecules.