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Calculation of Nuclear Magnetic Resonance Spectra of Aromatic Hydrocarbons
Abstract
The free electron model of Pauling is used to calculate the magnetic field around a benzene ring which is rotating rapidly about all axes in an external magnetic field. It is assumed that the π electrons precess in two circular paths, one on each side of the ring, equal in radius to the C–C distance in the benzene ring. The separation of these rings is taken as 1.28 A, which gives a calculated value for the nuclear magnetic resonance shielding value for benzene protons equal to the observed value. The field thus calculated is employed to predict shielding values for other aromatic compounds. Agreement with experiment is in general good, but there are some exceptions.
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Cited by
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Jirásek, M., Anderson, H. L., & Peeks, M. D. (2021) · Accounts of Chemical Research · doi:10.1021/acs.accounts.1c00323 · Cited by 84
Three-Dimensional Structure of the Immunophilin-like Domain of FKBP59 in Solution,
Craescu, C. T., Rouvière, N., Popescu, A., Cerpolini, E., Lebeau, M.-C., Baulieu, E.-E., & Mispelter, J. (1996) · Biochemistry · doi:10.1021/bi960975p · Cited by 42
Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes
Ehnbom, A., Hall, M. B., & Gladysz, J. A. (2019) · Organic Letters · doi:10.1021/acs.orglett.8b03990 · Cited by 22
Metadata
- Authors
- Johnson, C. E., & Bovey, F. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1958-11-01
- Volume
- 29
- Issue
- 5
- Pages
- 1012-1014
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1976008991
- Cited by
- 1,205
- References
- 0
- FWCI
- 6.78
- Type
- journal article
- Language
- en
- Open access
- closed
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- Johnson, C. E., & Bovey, F. A. (1958). Calculation of Nuclear Magnetic Resonance Spectra of Aromatic Hydrocarbons. The Journal of Chemical Physics. https://doi.org/10.1063/1.1744645
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
