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ChemInform Abstract: Beyond TCNE: New Building Blocks for Molecule-Based Magnets

✍ Scribed by B. B. Kaul; M. A. Taylor; M. J. Whitton; G. T. Yee

Publisher
John Wiley and Sons
Year
2010
Weight
25 KB
Volume
32
Category
Article
ISSN
0931-7597

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Semiempirical computational assessment of porphyrins as building blocks for molecule-based magnets: spin–spin coupling in radical-substituted metalloporphyrins
✍ David A. Shultz; Kay A. Sandberg πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 137 KB

Semiempirical PM3-RHF-CI calculations were used to probe structure-exchange coupling relationships in radical-substituted Zn(II) porphyrins. The results support a number of important design elements for creating high-spin molecules from metalloporphyrins and the corresponding pi-cation radicals. The