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Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules
Abstract
A coupled Hartree–Fock method with individual gauge for localized orbitals (IGLO) proposed previously is reformulated and applied to the calculation of the magnetic susceptibility χ and the chemical NMR-shifts σ of various small molecules. The agreement with experiment is usually very good. Unlike in traditional methods, the results are not very sensitive to the size of the basis, and the application to large molecules does not pose serious problems. The results are analyzed in terms of orbital contributions, and it is shown that local diamagnetic terms are transferable, while local paramagnetic as well as nonlocal contributions are not. Pictorial explanations of the large antishielding effects in F2 and H2CO are given. In CH+3, a large dependence of χ and σ on changes of the geometry (pyramidalization) is found.
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Cites
CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
Cited by
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Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Gauss, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466161 · Cited by 696
von Ragué Schleyer, P., Jiao, H., Goldfuss, B., & Freeman, P. K. (1995) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199503371 · Cited by 543
Magnetic criteria of aromaticity
Gershoni-Poranne, R., & Stanger, A. (2015) · Chem. Soc. Rev. · doi:10.1039/c5cs00114e · Cited by 494
Steiner, E., & Fowler, P. W. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp011955m · Cited by 459
Metadata
- Authors
- Schindler, M., & Kutzelnigg, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1982-02-15
- Volume
- 76
- Issue
- 4
- Pages
- 1919-1933
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2075530756
- Cited by
- 650
- References
- 1
- FWCI
- 4.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schindler, M., & Kutzelnigg, W. (1982). Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules. The Journal of Chemical Physics. https://doi.org/10.1063/1.443165
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