SCF MO CALCULATIONS OF PROTONATED N-HETEROCYCLES AND AROMATIC N-OXIDES
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Publisher:Ohio State University
Electronic structures of protonated N-heterocycles and aromatic N-oxides are very interesting theoretically for the following reasons: Firstly, the charge distributions might be greatly deviated from uniformity, so that we should consider the charge density dependence of the valence state energies, e.g., ionization potentials, electron affinities and one-center electron repulsion integrals. Secondly, sigma-cores which are usually assumed to be unchanged through iterations might be polarized by the large net charges on some atoms. In order to investigate these interesting questions, we have carried out SCF MO CI calculations based on Pariser-Parr-Pople theory, using various models for sigma-core frameworks. Our calculations showed that conventional electrostatic and co-valent models for protonated N-heterocycles failed to explain the experimental electronic spectral data and a polarized sigma-core model gave satisfactory results.
Author Institution: Department of Chemistry, Osaka City University; Department of Chemistry, Osaka University
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