In: Inorganic Chemistry, 2008, vol. 47, no. 7, p. 2449–2463
Magnetic anisotropy in cyanide-bridged single-molecule magnets (SMMs) with FeIII−CN−MII (M = Cu, Ni) exchange-coupled pairs was analyzed using a density functional theory (DFT)-based ligand field model. A pronounced magnetic anisotropy due to exchange was found for linear FeIII−CN−MII units with fourfold symmetry. This results from spin–orbit...
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In: The Journal of Physical Chemistry A, 2007, vol. 111, no. 37, p. 9145 -9163
The topology of the ground-state potential energy surface of M(CN)₆ with orbitally degenerate ²T2g (M = TiIII (t2g¹), FeIII and MnII (both low-spin t2g⁵)) and ³T1g ground states (M = VIII (t2g²), MnIII and CrII (both low-spin t2g⁴)) has been studied...
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In: The Journal of Physical Chemistry A, 2006, vol. 110, no. 49, p. 13332 -13340
Exchange coupling across the cyanide bridge in a series of novel cyanometalate complexes with CuII-NC-MIII (M = Cr and low-spin Mn,Fe) fragments has been studied using the broken-symmetry DFT approach and an empirical model, which allows us to relate the exchange coupling constant with σ-, π-, and π*-type spin densities of the CN⁻ bridging ligand. Ferromagnetic...
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