Abstract
The charge densities on the nitrogen atoms of symmetrically substituted dipyrromethenes, porphins, chlorins and bacteriochlorins were determined by X-ray photoelectron spectroscopy of the N1s-levels. Calculation by means of a π-electron- and an all-valence-electron-method (SCF-LCAO-MO-PPP and CNDO/2) reveals good correlation of both methods with experiment. Both are comparable in predicting the energy of the highest occupied orbitals which were studied by measuring the valenceband regions.
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1. Mitt.:H. Falk, O. Hofer undH. Lehner, Mh. Chem.105, 169 (1974).
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Falk, H., Hofer, O. & Lehner, H. Beiträge zur Chemie der Pyrrolpigmente, 2. Mitt.: Die Röntgenphotoelektronenspektren einiger Pyrrolpigmente. Monatshefte für Chemie 105, 366–378 (1974). https://doi.org/10.1007/BF00907386
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DOI: https://doi.org/10.1007/BF00907386