Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)

(1)H and (13)C chemical shifts of 35 small, rigid molecules were measured under standardized conditions in chloroform-d and in tetrachloromethane. The solvent change mainly affects carbon shifts of polar functional groups. This difference due to specific interactions with CDCl(3) cannot be adequatel...

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Detalles Bibliográficos
Autores principales: Stadelmann, Thomas, Balmer, Chantal, Riniker, Sereina, Ebert, Marc-Olivier
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533371/
https://www.ncbi.nlm.nih.gov/pubmed/36129319
http://dx.doi.org/10.1039/d2cp03205h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533371/
https://www.ncbi.nlm.nih.gov/pubmed/36129319
http://dx.doi.org/10.1039/d2cp03205h

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