Abstract
The electron absorption spectra of pyrromethenes can be calculated satisfactorily using thePPP-SCF-LCAO-MO-CI-method.
Using different choices of parameters, a set of parameters was established giving excellent agreement between theoretical and experimental spectra of symmetrically substituted α,α′-dipyrromethenes. Slightly modified sets of parameters are suitable for the calculation of the electron absorption spectra of protonated pyrromethenes, metal chelates of pyrromethenes and others where no N—H ... N-bridge can be formed or which are unsymmetrically substituted. In the case of the chelates it could be demonstrated that the rather complicated structure of the spectra can be rationalized on the basis of the geometrical alignment of the ligands. Calculations on all possible conformers of α,α′-pyrromethenes revealed no significant differences of the absorption spectra.
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Literatur
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6. Mitt.:H. Falk, S. Gergely undO. Hofer, Mh. Chem.105, 1019 (1974).
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Falk, H., Hofer, O. Beiträge zur Chemie der Pyrrolpigmente, 7. Mitt.: Struktur und Elektronen-Absorptionsspektren von Pyrromethenderivaten. Monatshefte für Chemie 106, 97–113 (1975). https://doi.org/10.1007/BF00914503
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DOI: https://doi.org/10.1007/BF00914503