Thermochemical data of carbonyl compounds via their bond separation energies

Two types of equivalents for the aldo and the keto groups have been developed, the Schleyer and the bond separation energy (BSE) equivalents. The equivalents were used to give the heats of formation and the BSE of unstrained models. These equivalents were then used in the calculations of the strain energies for aldehydes and ketones. The results obtained were compared with MM2 values. The equivalents were also used in calculations of the stabilization (destabilization) energies for conjugated carbonyl compounds. The results obtained correlate well with the available experimental data.