In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
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In: Tetrahedron Letters, 2011, vol. 53, no. 7, p. 794-799
The aromatic/antiaromatic behavior of the Jahn–Teller (JT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing...
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In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be...
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In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
Metal–ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: CrIII X₆³⁻, CrIVX₄, CrIIX₂ (X = F,Cl,Br,I), MIIICl₆³⁻(M = Mo,W), MIII (H₂O)₆³⁺(M = Cr,Co) and Re₂Cl₈²⁻ has...
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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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In: International Journal of Quantum Chemistry, 2003, vol. 91 (3), p. 418-431
In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitroprusside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many...
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