Université de Fribourg

Radicals in stereoselective synthesis and electron transfer reactions

Bernd, Giese ; Sonja, Eckhardt

In: CHIMIA International Journal for Chemistry, 2013, vol. 67, no. 4, p. 200–203

Université de Fribourg

Regioselective oxidative ring opening of cyclopropyl silyl ethers: a quantum chemical study

Rinderhagen, Heiko ; Mattay, Jochen ; Nussbaum, Rafael ; Bally, Thomas

In: Chemistry, a European Journal, 2010, vol. 16, no. 24, p. 7121–7124

In contrast to the structurally and configurationally stable alkyl- or aryl-substituted cyclopropyl radical cations, cyclopropyl silyl ethers undergo spontaneous ring opening upon oxidation whereby the endocyclic C-C(O-TMS) bond is cleaved with remarkable selectivity. DFT calculations on 1-trimethylsilyloxybicyclo[4.1.0]heptane show that this selectivity arises from the topology of the potential...

Université de Fribourg

Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study

Ciofini, Ilaria ; Lainé, Philippe P. ; Zamboni, Marta ; Daul, Claude A. ; Marvaud, Valérie ; Adamo, Carlo

In: Chemistry - A European Journal, 2007, vol. 13, no. 19, p. 5360 - 5377

Ground- and excited-state magnetic properties of recently characterized π-conjugated photomagnetic organic molecules are analyzed by the means of density functional theory (DFT). The systems under investigation are made up of an anthracene (An) unit primarily acting as a photosensitizer (P), one or two iminonitroxyl (IN) or oxoverdazyl (OV) stable organic radical(s) as the dangling spin...