Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study

The assignment of the absolute configuration (AC) of two conformational flexible organic molecules by means of TD-DFT simulation of the electronic circular dichroism (ECD) spectra is presented. The factors leading to a reliable assignment were evaluated in the various steps of the process. The effec...

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Detalles Bibliográficos
Autores principales: Mancinelli, Michele, Franzini, Roberta, Renzetti, Andrea, Marotta, Emanuela, Villani, Claudio, Mazzanti, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064610/
https://www.ncbi.nlm.nih.gov/pubmed/35515261
http://dx.doi.org/10.1039/c9ra03526e

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064610/
https://www.ncbi.nlm.nih.gov/pubmed/35515261
http://dx.doi.org/10.1039/c9ra03526e

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