The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Structural Modeling and Magneto−Structural Correlations for Hydroxo-Bridged Copper(II) Binuclear Complexes
Abstract
The influence of the simplifications introduced by modeling a molecular structure on the exchange coupling constant is studied for hydroxo-bridged Cu(II) binuclear complexes. This study focuses on the role of the terminal ligands and the counterions. The terminal ligands are responsible for marked changes in the exchange coupling constant, depending on their donor properties, while the counterions have an effect only when directly coordinated to the copper atoms. The study of the magneto-structural correlations for the hydroxo-bridged Cu(II) binuclear complexes has been extended by analyzing the influence of the Cu-O distance, the effect of the asymmetry at the bridging backbone, and the hinge distortion of the bridge. The increase in the Cu-O distance and the absence of the hinge distortion of the Cu(2)O(2) ring substantially enhance the antiferromagnetic interaction.
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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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
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
Valence bond description of antiferromagnetic coupling in transition metal dimers
Noodleman, L. (1981) · The Journal of Chemical Physics · doi:10.1063/1.440939 · Cited by 2,561
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-citationOrbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
Noodleman, L., Peng, C. Y., Case, D. A., & Mouesca, J.-M. (1995) · Coordination Chemistry Reviews · doi:10.1016/0010-8545(95)07011-l · Cited by 818
Density-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters
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Cited by
Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes: A Density Functional Study
Ruiz, E., Cano, J., Alvarez, S., & Alemany, P. (1998) · Journal of the American Chemical Society · doi:10.1021/ja981661n · Cited by 694
Self-citationApplications of the Cambridge Structural Database to molecular inorganic chemistry
Orpen, A. G. (2002) · Acta Crystallographica Section B Structural Science · doi:10.1107/s0108768102002446 · Cited by 102
Metadata
- Authors
- Ruiz, E., Alemany, P., Alvarez, S., & Cano, J.
- Venue
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-08-01
- Volume
- 36
- Issue
- 17
- Pages
- 3683-3688
- ISSN
- 0020-1669 (ISSN-L)
- 1520-510X
- OpenAlex
- W2066223077
- Cited by
- 400
- References
- 12
- FWCI
- 9.07
- Type
- journal article
- Language
- en
- Open access
- closed
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