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Magnetic Coupling in Dinuclear Gd Complexes
Abstract
A spin density functional (SDFT) study of carboxylate-bridged and diazenido-bridged dinuclear gadolinium compounds is presented. Calculated magnetic coupling constants for the carboxylate-bridged structures are in good agreement with experimental data, confirming the ability of the broken symmetry approach used in this work to predict magnetic behavior in such compounds. The systematic trend wherein symmetrically bridged complexes are antiferromagnetically coupled and asymmetrically bridged are ferromagnetically coupled is reproduced by the SDFT calculations. The mechanism underlying magnetic coupling in closed- and open-shell dinuclear complexes is described using a perturbative molecular orbital model that focuses the influence of the 4f(7)-5d exchange interaction on molecular orbitals with significant 5d-orbital character for the complex [[[(Me(3)Si)(2)N](2)(thf)Gd](2)(N(2))]. Open-shell electronic configurations facilitate strong ferromagnetic coupling, whereas in closed-shell systems antiferromagnetic coupling is usually preferred.
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Cites
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Cited by
Long, J., Habib, F., Lin, P.-H., Korobkov, I., Enright, G., Ungur, L., Wernsdorfer, W., Chibotaru, L. F., & Murugesu, M. (2011) · Journal of the American Chemical Society · doi:10.1021/ja109706y · Cited by 594
Metadata
- Authors
- Roy, L. E., & Hughbanks, T.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-12-16
- Volume
- 128
- Issue
- 2
- Pages
- 568-575
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2035188354
- Cited by
- 161
- References
- 1
- FWCI
- 2.11
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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