The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes: A Density Functional Study
Abstract
The effect of structural parameters on the exchange coupling constant of the title complexes of Cu(II), Ni(II), and Mn(II) is studied by means of density functional calculations on model compounds. The studied parameters are the bridging M−N−M angle, the M−N bond distance, and the out-of-plane shift of the azido bridge. The model compounds in their most stable geometry, as well as some full molecules in their experimental structures, appear in a high-spin ground state showing ferromagnetic coupling in all cases. The atomic spin density distributions of the model compounds are interpreted as resulting from the interplay between electron delocalization and spin polarization.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Density-functional theory of atoms and molecules
Patterson, J. D. (1989) · Annals of Nuclear Energy · doi:10.1016/0306-4549(89)90016-9 · Cited by 12,545
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Schäfer, A., Horn, H., & Ahlrichs, R. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463096 · Cited by 9,610
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
Schäfer, A., Huber, C., & Ahlrichs, R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467146 · Cited by 9,169
Atoms in Molecules — a Quantum Theory
Orville-Thomas, W. J. (1996) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(96)90925-2 · Cited by 2,826
Crawford, V. H., Richardson, H. W., Wasson, J. R., Hodgson, D. J., & Hatfield, W. E. (1976) · Inorganic Chemistry · doi:10.1021/ic50163a019 · Cited by 959
Ruiz, E., Alemany, P., Alvarez, S., & Cano, J. (1997) · Journal of the American Chemical Society · doi:10.1021/ja961199b · Cited by 841
Self-citationDensity-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters
Noodleman, L., & Case, D. A. (1992) · Advances in Inorganic Chemistry · doi:10.1016/s0898-8838(08)60070-7 · Cited by 618
Ruiz, E., Alemany, P., Alvarez, S., & Cano, J. (1997) · Inorganic Chemistry · doi:10.1021/ic970310r · Cited by 400
Self-citationPerdew, J. P., Savin, A., & Burke, K. (1995) · Physical Review A · doi:10.1103/physreva.51.4531 · Cited by 372
Metadata
- Authors
- Ruiz, E., Cano, J., Alvarez, S., & Alemany, P.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-10-16
- Volume
- 120
- Issue
- 43
- Pages
- 11122-11129
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2044814053
- Cited by
- 694
- References
- 10
- FWCI
- 17.88
- Type
- journal article
- Language
- en
- Open access
- closed
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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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