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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...

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, 2011, vol. 142, no. 6, p. 593-597

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...