Medizinische Universität Graz Austria/Österreich - Forschungsportal - Medical University of Graz
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Schühly, W; Crockett, SL; Fabian, WM.
Hyperolactone C: determination of its absolute configuration by comparison of experimental and calculated CD spectra.
Chirality. 2005; 17(5):250-256
Doi: 10.1002/chir.20164
Web of Science
PubMed
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- Co-Autor*innen der Med Uni Graz
- Crockett Sara
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- Abstract:
- 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 by the polarizable continuum model. By comparison of the simulated CD spectrum with that measured for hyperolactone C isolated from Hypericum lloydii, its absolute configuration can be assigned as (5S,9S).
Copyright 2005 Wiley-Liss, Inc. - Find related publications in this database (using NLM MeSH Indexing)
- Acetonitriles - chemistry
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- Find related publications in this database (Keywords)
- time-dependent density functional theory
- rotational strengths
- CD spectra
- absolute configuration
- hyperolactone C
- conformation