In: European Radiology, 2004, vol. 14, no. 12, p. 2347-2356
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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: Tetrahedron, 2006, vol. 62, no. 48, p. 11106-11111
A new 1,3-dithiol-2-ylidene substituted naphthopyranone 2 has been synthesized and characterized. UV–vis spectroscopic and cyclic voltammetry results, interpreted on the basis of density functional theory, show that 2 displays an intramolecular charge-transfer transition and acts like a donor–acceptor (D–A) system. Furthermore, a weak fluorescence originating from the excited...
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In: International Journal of Quantum Chemistry, 2005, vol. 101, no. 6, p. 753-760
The cubic Prussian blue analogue Mn³[Mn(CN)₆]₂·15H₂O, which has the advantage of being transparent and magnetic (TN = 35 K) at the same time, has been investigated by density functional theory (DFT) calculations. The three-dimensional structure is built of MnII ions linked to MnIII ions by μ-bridging cyanides, to form a crystal structure,...
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