Issue 38, 2022

Impact of solvent interactions on 1H and 13C chemical shifts investigated using DFT and a reference dataset recorded in CDCl3 and CCl4

Abstract

1H and 13C 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 CDCl3 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.

Graphical abstract: Impact of solvent interactions on 1H and 13C chemical shifts investigated using DFT and a reference dataset recorded in CDCl3 and CCl4

Supplementary files

Article information

Article type
Paper
Submitted
13 Jul 2022
Accepted
13 Sep 2022
First published
14 Sep 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 23551-23560

Impact of solvent interactions on 1H and 13C chemical shifts investigated using DFT and a reference dataset recorded in CDCl3 and CCl4

T. Stadelmann, C. Balmer, S. Riniker and M. Ebert, Phys. Chem. Chem. Phys., 2022, 24, 23551 DOI: 10.1039/D2CP03205H

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