Hyperolactone C: determination of its absolute configuration by comparison of experimental and calculated CD spectra.

@article{Schuehly2005HyperolactoneCD,
  title={Hyperolactone C: determination of its absolute configuration by comparison of experimental and calculated CD spectra.},
  author={W. Schuehly and S. Crockett and W. Fabian},
  journal={Chirality},
  year={2005},
  volume={17 5},
  pages={
          250-6
        }
}
  • W. Schuehly, S. Crockett, W. Fabian
  • Published 2005
  • Chemistry, Medicine
  • Chirality
  • A detailed conformational analysis of hyperolactone C diastereomers and enantiomers ((5R,9R),(5S,9S) and (5S,9R),(5R,9S)) was done with molecular mechanics and density functional theory methods. Time-dependent density functional theory (B3PW91/TZVP) was used to calculate electronic transition energies (UV/vis spectra) and rotational strengths of the respective conformations. The effect of solvation (acetonitrile solution) on excitation energies and electronic circular dichroism was approximated… CONTINUE READING
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