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
Descripción
Sumario:(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 adequately reproduced by DFT calculations in implicit solvent. The new dataset provides an accurate basis for the validation and calibration of shift calculations, especially with respect to improved solvent models.

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