Electronic origin of the structural versatility in linear trichromium complexes of dipyridylamide.
作者： Noureddine Benbellat , Marie-Madeleine Rohmer , Marc Bénard
DOI: 10.1039/B106100N
关键词: Metal 、 Spin (physics) 、 Crystallography 、 Electron 、 Chemistry 、 Extended metal atom chains 、 Metal framework 、 Coupling
摘要: Spin unrestricted DFT calculations on Cr3(dpa)4Cl2 (dpa = dipyridylamide) suggest that the linear (Cr3)6+ metal framework could adopt either a symmetric conformation, or strongly nonsymmetric one, depending nature of spin coupling between localized electrons.
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