In: Physical Chemistry Chemical Physics, 2018, vol. 20, no. 17, p. 11692–11701
In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)5. Both are relevant for electron-induced degradation of Fe(CO)5. The strongest DEA channel is cleavage of one metal–ligand bond that leads to production of Fe(CO)4−. High- resolution spectra of Fe(CO)4− reveal fine structures at the...
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In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
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In: International Journal of Quantum Chemistry, 2012, p. -
The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common...
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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: 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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In: Chimia, 2005, vol. 59, no. 7-8, p. 504-510
The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation...
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In: Comptes Rendus Chimie, 2005, vol. 8(9-10), p. 1421-1433
An overview of the theory and applications of a recently proposed ligand-field density functional theory (LFDFT) is given. We describe a procedure based on DFT allowing to deduce the parameters of this non-empirical LF approach consisting of the following steps: (i) an average of configuration (AOC) DFT calculation, with equal occupancies of the d-orbitals is carried out (ii) with...
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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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