Cover Picture: An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies (Angew. Chem. Int. Ed. 38/2023)

The assignment of the absolute configuration of chiral compounds critically depends on the comparison with predictions of chiroptical spectra with intrinsically inaccurate quantum chemical calculations. Wybren Jan Buma, Valentin Paul Nicu et al. report in their Research Article (e202307053) a novel...

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Veröffentlicht in:Angewandte Chemie International Edition 2023-09, Vol.62 (38)
Hauptverfasser: Marton, Gabriel, Koenis, Mark A. J., Liu, Hong‐Bing, Bewley, Carole A., Buma, Wybren Jan, Nicu, Valentin Paul
Format: Artikel
Sprache:eng
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Zusammenfassung:The assignment of the absolute configuration of chiral compounds critically depends on the comparison with predictions of chiroptical spectra with intrinsically inaccurate quantum chemical calculations. Wybren Jan Buma, Valentin Paul Nicu et al. report in their Research Article (e202307053) a novel protocol based on genetic algorithm analyses and hierarchical clustering that overcomes these inaccuracies as demonstrated by the elucidation of the absolute configuration and conformational landscape of natural products derived from the Haliclona sp. marine sponge.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.202310358