A Molecular Orbital Theory of Saturated Compounds. I. Ionization Potential and Bond Dissociation Energy

The ionization potential and the bond dissociation energy of saturated compounds are calculated by Yoshizumi’s C–C bond skeleton method. With regard to ionization potentials, the calculated results are parallel to the observed values. In particular, for normal paraffins the parallelism is almost complete. For total electronic energies, the calculated results indicate a simple additivity rule in normal and cycloparaffins, and for bond dissociation energies an approximate agreement is obtained between the calculated and the observed values. In spite of the rough approximation involved in the present treatment, it may be said that the results obtained are rather satisfactory.