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Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
Abstract
A coupled Hartree–Fock theory for diamagnetic susceptibilities χ and chemical shifts σ in terms of localized MO's and individual gauge origins for the different MO's is derived. The new coupled Hartree–Fock equations and expressions for χ and σ differ from the traditional ones by the presence of “exchange coupling terms” (ECT) and “resonance coupling terms” (RCT). For the ECT, that are expected to be very small, a simple approximation is proposed. Both the ECT and the RCT can be decomposed into “diamagnetic” and “paramagnetic” contributions. Spurious paramagnetic terms due to inappropriate choices of the gauge origin are avoided in the present scheme. The possibility to include correlation effects is discussed.
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Citations
Cited by
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847
A comparison of models for calculating nuclear magnetic resonance shielding tensors
Cheeseman, J. R., Trucks, G. W., Keith, T. A., & Frisch, M. J. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471789 · Cited by 2,347
Which NICS Aromaticity Index for Planar π Rings Is Best?
Fallah-Bagher-Shaidaei, H., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2006) · Organic Letters · doi:10.1021/ol0529546 · Cited by 1,257
Calculation of magnetic response properties using a continuous set of gauge transformations
Keith, T. A., & Bader, R. F. W. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)89127-4 · Cited by 963
Quantitative susceptibility mapping (QSM): Decoding MRI data for a tissue magnetic biomarker
Wang, Y., & Liu, T. (2015) · Magnetic Resonance in Medicine · doi:10.1002/mrm.25358 · Cited by 878
Metadata
- Authors
- Kutzelnigg, W.
- Venue
- Israel Journal of Chemistry
- Publisher
- Wiley
- Published
- 1980-01
- Volume
- 19
- Issue
- 1-4
- Pages
- 193-200
- ISSN
- 0021-2148 (ISSN-L)
- 1869-5868
- OpenAlex
- W1966554361
- Cited by
- 689
- References
- 0
- FWCI
- 2.56
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kutzelnigg, W. (1980). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. Israel Journal of Chemistry. https://doi.org/10.1002/ijch.198000020
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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