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Université de Fribourg

The Dewar benzene radical cation and tts ring-opening reaction

Bally, Thomas ; Matzinger, Stephan ; Bednarek, Pawel

In: Journal of the American Chemical Society, 2006, vol. 128, no. 24, p. 7828 -7834

Université de Fribourg

Calculations of the optical spectra of hydrocarbon radical cations based on Koopmans' theorem

Nelsen, Stephen F. ; Weaver, Michael N. ; Yamazaki, Daisuke ; Komatsu, Koichi ; Rathore, Rajendra ; Bally, Thomas

In: The Journal of Physical Chemistry A, 2007, vol. 111, no. 9, p. 1667 -1676

The first few bands in the optical spectra of radical cations can often be interpreted in terms of A-type transitions that involve electron promotions from doubly occupied to the singly occupied molecular orbital (SOMO) and/or B-type transition which involve electron promotion from the SOMO to virtual molecular orbitals. We had previously demonstrated that, by making use of Koopmans' theorem, the...

Université de Fribourg

Cyclobutadiene : the antiaromatic paradigm ?

Bally, Thomas

In: Angewandte Chemie International Edition, 2006, vol. 45, no. 40, p. 6616 - 6619

Université de Fribourg

Oxidative rearrangements of tricyclic vinylcyclobutane derivatives

Grota, Juliane ; Mattay, Jochen ; Piech, Krzysztof ; Bally, Thomas

In: Chemistry - A European Journal, 2006, vol. 12(17), p. 4559-4567

Three tricyclic vinylcyclobutanes (3-methylenetricyclo[,6]decanes 1-3) have been subjected to ionization by photoinduced electron transfer in solution and by X-irradiation in Ar matrices. All three compounds undergo oxidative cycloreversion; the cleavage of the four-membered ring, however, occurs in a different direction depending on the presence of a methyl group...

Université de Fribourg

Matrix isolation and computational study of the photochemistry of p-azidoaniline

Pritchina, Elena A. ; Gritsan, Nina P. ; Bally, Thomas

In: Physical Chemistry Chemical Physics, 2006, vol. 8, p. 719 - 727

The photochemistry of p-azidoaniline was studied in argon matrices in the absence and presence of oxygen. With the help of quantum chemical calculations we were able to characterize the triplet p-aminophenylnitrene as well as the cis- and trans-p-aminophenylnitroso oxides. It was found that the latter two isomers can be interconverted by selective irradiation...

Université de Fribourg

Experimental and theoretical study of 2,6-difluorophenylnitrene, its radical cation, and their rearrangement products in argon matrices

Carra, Claudio ; Nussbaum, Rafael ; Bally, Thomas

In: ChemPhysChem, 2006, vol. 7(6), p. 1268-1275

2,6-Difluorophenylnitrene was reinvestigated both experimentally, in Ar matrices at 10 K, and computationally, by DFT and CASSCF/CASPT2 calculations. Almost-pure samples of both neutral rearrangement products (the bicyclic azirine and the cyclic ketenimine) of a phenylnitrene were prepared and characterized for the first time. These samples were then subjected to X-irradiation in the presence of...

Université de Fribourg

Radical Cations of Phenyl-Substituted Aziridines: What Are the Conditions for Ring Opening ?

Gaebert, Carsten ; Mattay, Jochen ; Toubartz, Marion ; Steenken, Steen ; Müller, Beat ; Bally, Thomas

In: Chemistry - A European Journal, 2005, vol. 11(4), p. 1294-1304

Radical cations were generated from different phenyl-substituted aziridines by pulse radiolysis in aqueous solution containing TlOH.+, N₃. or SO₄.- as oxidants or in n-butyl chloride, by ⁶⁰Co γ radiolysis in Freon matrices at 77 K, and in some cases by flash photolysis in aqueous solution. Depending on the substitution pattern of the aziridines, two...