Abstract
The unrestricted Hartree-Fock (UHF) method of Snyder and Amos is used to calculate, in the π-electron approximation, the spin density distributions in radical anions of heterocyclic amine N-oxides. The computed spin densities are observed to be in good agreement with the experimental values. The computed spin density distribution of the radical anion of pyridine N-oxide is consistent with the greater susceptibility of pyridine N-oxide relative to pyridine to electrophilic nitration. Also, the calculations are consistent with the lower basicity of the N-oxides relative to the parent bases.
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Sharma, K.K., Boyd, R.J. Spin density distributions in radical anions of heterocyclic amine N-oxides. Theoret. Chim. Acta 57, 163–168 (1980). https://doi.org/10.1007/BF00574902
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DOI: https://doi.org/10.1007/BF00574902