Abstract
A theory which predicts an approximately linear correlation between first ionization potentials and chemical shift is briefly presented. The theory is used to explain the correlation between the observed δc values for positions five and six and the ionization potentials for 2- and 3-substituted pyridines. Similarly, correlation of the nitrogen- 15 chemical shifts with the ionization potentials for 4-substituted pyridines is discussed. The solvent-induced changes in nitrogen- 15 chemical shifts can be correlated with the solvent-dependent HOMO energy for pyridine in solvents with different dielectric constants using a solvent cavity model. A correlation between the nitrogen- 15 chemical shift and solvent-dependent net atomic charge on nitrogen in pyridine is also observed. The relationship with the paramagnetic shielding of the nucleus is also discussed.
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