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

Molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite (0001)

Gruden-Pavlović, Maja ; Grubišić, Sonja ; Zlatar, Matija ; Niketić, Svetozar R.

In: International Journal of Molecular Sciences, 2007, vol. 8, p. 810-829

The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28...

Université de Fribourg

Structural analysis of conformational flexibility in (aqua)(propanediamine-N,N '-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)]·2H₂O

Grubišić, Sonja ; Gruden-Pavlović, Maja ; Niketić, Svetozar R. ; Sakagami-Yoshida, Narumi ; Kaizaki, Sumio

In: Journal of Coordination Chemistry, 2007, vol. 61, no. 8, p. 851 - 863

The quinquedentate complex trans(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)] · 2H₂O (where 1,3-pddap is the 1,3-propanediamine-N,N '-diacetate-N-3-propionate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2₁, a = 17.290(2), b = 10.821(2), c = 7.872(1) Å, Z =...