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Electronic origin of the structural versatility in linear trichromium complexes of dipyridylamide
N Benbellat1, M M Rohmer, M Bénard
1Laboratoire de Chimie Quantique, UMR 7551, CNRS, Université Louis Pasteur, 4 rue Blaise Pascal, F-67000 Strasbourg, France.
Chemical Communications (Cambridge, England)
|September 21, 2002
Abstract:
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 a strongly nonsymmetric one, depending on the nature of the spin coupling between the localized metal electrons.