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Université de Fribourg

Magnetic anisotropy in ‘scorpionate’ first-row transition-metal complexes: a theoretical investigation

Perić, Marko ; García-Fuente, Amador ; Zlatar, Matija ; Daul, Claude ; Stepanović, Stepan ; García-Fernández, Pablo ; Gruden-Pavlović, Maja

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]...

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

General treatment of the multimode Jahn–Teller effect: study of fullerene cations

Ramanantoanina, Harry ; Zlatar, Matija ; García-Fernández, Pablo ; Daul, Claude A. ; Gruden-Pavlović, Maja

In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 4, p. 1252-1259

A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn–Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path...

Université de Fribourg

Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation

Zlatar, Matija ; Brog, Jean-Pierre ; Tschannen, Alain ; Gruden-Pavlović, Maja ; Daul, Claude A.

In: Progress in Theoretical Chemistry and Physics, 2012, vol. 23, p. 25-38

The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT...

Université de Fribourg

The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory

Andjelković, Ljubica ; Gruden-Pavlović, Maja ; Daul, Claude ; Zlatar, Matija

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...

Université de Fribourg

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Ramanantoanina, Harry ; Gruden-Pavlović, Maja ; Zlatar, Matija ; Daul, Claude A.

In: International Journal of Quantum Chemistry, 2012, p. -

The fullerene anion, C₆₀⁻, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic...

Université de Fribourg

Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity?

Andjelković, Ljubica ; Perić, Marko ; Zlatar, Matija ; Grubišić, Sonja ; Gruden-Pavlović, Maja

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...

Université de Fribourg

Treatment of the multimode Jahn–Teller problem in small aromatic radicals

Gruden-Pavlović, Maja ; Garcia-Fernandez, Pablo ; Andjelkovic, Ljubica ; Daul, Claude A. ; Zlatar, Matija

In: The Journal of Physical Chemistry A, 2012, vol. 115, no. 39, p. 10801–10813

The family of the Jahn–Teller (JT) active hydrocarbon rings, CnHn (n = 5–7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal...

Université de Fribourg

Intrinsic distortion path in the analysis of the Jahn–Teller effect

Zlatar, Matija ; Gruden-Pavlović, Maja ; Schläpfer, Carl-Wilhelm ; Daul, Claude A

In: Journal of Molecular Structure: THEOCHEM, 2010, vol. 954, p. 86-93

The multideterminental-DFT approach was performed in order to calculate the Jahn–Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from...