In: Chemistry – A European Journal, 2015, vol. 21, no. 9, p. 3716–3726
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp−) metal complexes, namely [VTpCl]+, [CrTpCl]+, [MnTpCl]+, [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl]+, [CrTpCl]+, [CoTpCl], and [NiTpCl]...
|
In: Monatshefte für Chemie - Chemical Monthly, 2013, vol. 144, no. 6, p. 817–823
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C₆₀), the fullerene ion C₆₀ ¹⁰⁺, and the Jahn–Teller active fullerene anion C₆₀ ⁻ and cation C₆₀ ⁺. Positioning a ³He nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, ³He NMR chemical...
|
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...
|
In: Monatshefte für Chemie - Chemical Monthly : an International Journal of Chemistry, 2011, vol. 142, no. 6, p. 593-597
The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the ⁵⁹Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (λλλ, λλδ, λδδ, and δδδ) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)₃]³⁺. The obtained values split into two groups according to the point group of the diastereoisomers. The...
|
