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Hydrocarbon Macrocycle Conformer Ensembles and (13)C‐NMR Spectra

NMR as a routine analytical method provides important three‐dimensional structure information of compounds in solution. Here we apply the recently released CRENSO computational workflow for the automated generation of conformer ensembles to the quantum mechanical calculation of (13)C‐NMR spectra of...

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Detalles Bibliográficos
Autores principales:	Bohle, Fabian, Grimme, Stefan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2022
Materias:	Communications
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9303527/ https://www.ncbi.nlm.nih.gov/pubmed/35099097 http://dx.doi.org/10.1002/anie.202113905

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