Fowler, P.W., Myrvold, W., Jenkinson, D. orcid.org/0000-0002-2237-4578 et al. (1 more author) (2016) Perimeter ring currents in benzenoids from Pauling bond orders. Phys. Chem. Chem. Phys., 18 (17). pp. 11756-11764. ISSN 1463-9076
Abstract
It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated within the Randić conjugated-circuit model, can be calculated directly without tedious pairwise comparison of Kekulé structures or Kekulé counting for cycle-deleted subgraphs. Required are only the Pauling bond orders of perimeter bonds and the number of Kekulé structures of the benzenoid, both readily available from the adjacency matrix of the carbon skeleton. This approach provides easy calculation of complete current maps for benzenoids in which every face has at least one bond on the perimeter (as in the example of cata-condensed benzenoids), and allows qualitative evaluation of the main ring-current contributions to 1H chemical shifts in general benzenoids. A combined Randić- Pauling model for correlation of ring current and bond length through bond order is derived and shown to be consistent with resilience of current under bond alternation.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 Royal Society of Chemistry. This is an author produced version of a paper subsequently published in Physical Chemistry Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 13 Jun 2017 10:28 |
Last Modified: | 24 Mar 2018 00:27 |
Published Version: | http://doi.org/10.1039/C5CP07000G |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/C5CP07000G |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:117226 |