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Issue 35, 2015
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A theoretical study of potentially observable chirality-sensitive NMR effects in molecules

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Abstract

Two recently predicted nuclear magnetic resonance effects, the chirality-induced rotating electric polarization and the oscillating magnetization, are examined for several experimentally available chiral molecules. We discuss in detail the requirements for experimental detection of chirality-sensitive NMR effects of the studied molecules. These requirements are related to two parameters: the shielding polarizability and the antisymmetric part of the nuclear magnetic shielding tensor. The dominant second contribution has been computed for small molecules at the coupled cluster and density functional theory levels. It was found that DFT calculations using the KT2 functional and the aug-cc-pCVTZ basis set adequately reproduce the CCSD(T) values obtained with the same basis set. The largest values of parameters, thus most promising from the experimental point of view, were obtained for the fluorine nuclei in 1,3-difluorocyclopropene and 1,3-diphenyl-2-fluoro-3-trifluoromethylcyclopropene.

Graphical abstract: A theoretical study of potentially observable chirality-sensitive NMR effects in molecules

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Supplementary files

Article information


Submitted
18 May 2015
Accepted
06 Jul 2015
First published
06 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 22642-22651
Article type
Paper

A theoretical study of potentially observable chirality-sensitive NMR effects in molecules

P. Garbacz, J. Cukras and M. Jaszuński, Phys. Chem. Chem. Phys., 2015, 17, 22642
DOI: 10.1039/C5CP02870A

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