Conformational analysis—LXXIX : An improved force field for the calculation of the structures and energies of carbonyl compounds

Our previously described force field method has been extended to allow the calculation of structures and energies of molecules containing aldehyde or ketone groups. The method has been applied to a large number of simple cyclic and acyclic compounds, and has been shown to give good structures and energies insofar as these can be checked against available experimental data. Strain energies of ketones have been calculated, and comparison of these values to strain energies in the hydrocarbon series is discussed.