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Konformationsanalyse von Gallenfarbstoffen mit Hilfe von Kraftfeldrechnungen

Conformational analysis of bile pigments using force field calculations

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A force field constructed for bile pigments and parametrized on partial structures of bile pigments was used to calculate the minimum energy geometries of diastereomeric bilatrienes-abc. In addition the relative energies of these isomers were deduced and the energies of interconversion between the mirror images of the more or less helical (Z,Z,Z)-syn, syn, syn-form were calculated for various paths.

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Falk, H., Höllbacher, G. & Hofer, O. Konformationsanalyse von Gallenfarbstoffen mit Hilfe von Kraftfeldrechnungen. Monatshefte für Chemie 110, 1025–1027 (1979). https://doi.org/10.1007/BF00906698

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  • Bile pigments
  • Conformational analysis
  • Force field calculations