Karadakov, Peter Borislavov orcid.org/0000-0002-2673-6804 and Horner, Kate Elizabeth (2016) Exploring Chemical Bonds through Variations in Magnetic Shielding. Journal of chemical theory and computation. pp. 558-563. ISSN 1549-9618
Abstract
Differences in nuclear isotropic magnetic shieldings give rise to the chemical shifts measured in NMR experiments. In contrast to existing NMR experimental techniques, quantum chemical methods are capable of calculating isotropic magnetic shieldings not just at nuclei, but also at any point in the space surrounding a molecule. Using s-trans-1,3-butadiene, ethane, ethene, and ethyne as examples, we show that the variations in isotropic magnetic shielding around a molecule, represented as isosurfaces and contour plots, provide an unexpectedly clear picture of chemical bonding, which is much more detailed than the traditional description in terms of the total electron density.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Copyright © 2016 American Chemical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 25 Feb 2016 15:45 |
Last Modified: | 16 Oct 2024 12:50 |
Published Version: | https://doi.org/10.1021/acs.jctc.5b00842 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jctc.5b00842 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:95553 |
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