Université de Fribourg

Spherical aromaticity of Jahn–Teller active fullerene ions

Perić, Marko ; Andjelković, Ljubica ; Zlatar, Matija ; Nikolić, Aleksandar S. ; Daul, Claude ; Gruden-Pavlović, Maja

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...

Université de Fribourg

Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands

Ristović, Maja Šumar ; Pavlović, Maja Gruden ; Zlatar, Matija ; Blagojević, Vladimir ; Anđelković, Katarina ; Poleti, Dejan ; Minić, Dragica M.

In: Monatshefte für Chemie - Chemical Monthly An International Journal of Chemistry, 2012, p. -

A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger–Akahira–Sunose’s method, and further analysis of these results was performed by Vyazovkin’s algorithm and an artificial compensation effect. Density functional theory calculations of thermodynamic quantities were performed, and results obtained by both methods...

Université de Fribourg

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the ⁵⁹Co shielding tensor using LF-DFT

Senn, Florian ; Zlatar, Matija ; Gruden-Pavlovic, Maja ; Daul, Claude

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...