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Contact Electron-Spin Coupling of Nuclear Magnetic Moments
Abstract
The valence-bond theory for the contact electron-spin coupling of nuclear magnetic moments is used to calculate the proton-proton, proton-fluorine, and fluorine-fluorine coupling constants in ethanic and ethylenic molecules. A considerable simplification is introduced into the theory by approximations which reduce the problem to one involving only a small number of electrons and canonical structures. The agreement between calculated and experimental values is such as to demonstrate that the mechanism considered is the one of primary importance for the nuclear coupling in the compounds studied. Of particular interest is the theoretical confirmation of the observation that in ethylenic compounds the trans coupling between nuclei (HH, HF, FF) is considerably larger than cis coupling.
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Citations
Cited by
Poater, J., Duran, M., Solà, M., & Silvi, B. (2005) · Chemical Reviews · doi:10.1021/cr030085x · Cited by 803
Lacroix, E., Viguera, A. R., & Serrano, L. (1998) · Journal of Molecular Biology · doi:10.1006/jmbi.1998.2145 · Cited by 439
Direct Measurement of Angles Between Bond Vectors in High-Resolution NMR
Reif, B., Hennig, M., & Griesinger, C. (1997) · Science · doi:10.1126/science.276.5316.1230 · Cited by 310
Hepcidin Revisited, Disulfide Connectivity, Dynamics, and Structure
Jordan, J. B., Poppe, L., Haniu, M., Arvedson, T., Syed, R., Li, V., Kohno, H., Kim, H., Schnier, P. D., Harvey, T. S., et al. (2009) · Journal of Biological Chemistry · doi:10.1074/jbc.m109.017764 · Cited by 214
Ramı́rez-Alvarado, M., Blanco, F. J., Niemann, H., & Serrano, L. (1997) · Journal of Molecular Biology · doi:10.1006/jmbi.1997.1347 · Cited by 136
Metadata
- Authors
- Karplus, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1959-01-01
- Volume
- 30
- Issue
- 1
- Pages
- 11-15
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1990719397
- Cited by
- 2,969
- References
- 0
- FWCI
- 33.88
- Type
- journal article
- Language
- en
- Open access
- closed
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- Karplus, M. (1959). Contact Electron-Spin Coupling of Nuclear Magnetic Moments. The Journal of Chemical Physics. https://doi.org/10.1063/1.1729860
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
