CHARGES AND IONIZATION POTENTIALS

This inroad into the study of the adiabatic ionization potentials (IPs) of paraffins and a hypothetical correlation with atomic charges is to determine (1) whether such a correlation exists in a hrst place and (2) if so, what sort of charges would satisfy it. 

A crude justification for such a study can be found in the work of Widing and Levitt [167], who described numerous correlations between adiabatic ionization potentials and Taft s inductive substituent constants (an indirect way of correlating IPs with charges) and in a note by Streitwieser [168], who justified to some extent a dependence of IPs on local charge densities. 

Two issues now need be addressed (1) which atom(s) of each molecule should be considered for the correlation with the IPs and (2) what is the proper n value associated with the equations of Table 7.1. The form of the correlation (linear or other) is 

Atomic Charges, Bond Properties, and Molecular Energies, by Sandor Fliszar Copyright 2009 John Wiley Sons, Inc. 

TABLE 7.1. Carbon Atomic Charges and Ionization Potentials 

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