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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

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

Unusual Rearrangements of Radical Cations: The Role of Vibronic Coupling

Bally, Thomas

In: CHIMIA International Journal for Chemistry, 2016, vol. 70, no. 3, p. 164–171

Radicalcations often undergo very unexpected rearrangements. Three examples of such rearrangements are given, and it is shown how vibronic coupling between the ground and low-lying excited states may cause certain bonds that are quite solid in the neutral molecules to become so weak that they break spontaneously, even though the bond order does not change (or changes very little) on...

Université de Fribourg

Photochemistry of reactive intermediates

Bally, Thomas

In: Chimia, 2007, vol. 61, no. 10, p. 645-649

This paper illustrates the research on the photochemistry of reactive intermediates that was (and still is) carried out in the author's research group on three typical examples: the photochemistry of arylcarbenes, arylnitrenes, and organic radical cations.

Université de Fribourg

Isomerism: the same but different

Bally, Thomas

In: Nature Chemistry, 2010, vol. 2, no. 3, p. 165-166

Electromerism is an unfamiliar concept to many chemists and refers to molecules that are not conventional isomers but instead differ in how the electrons are distributed across their structure. A novel example of such electromers has now been demonstrated.

Université de Fribourg

Quantum-Chemical simulation of ¹H NMR spectra. 2. comparison of DFT-Based procedures for computing proton–proton coupling constants in organic molecules

Bally, Thomas ; Rablen, Paul R.

In: The Journal of Organic Chemistry, 2011, vol. 76, no. 12, p. 4818–4830

The performance of 250 different computational protocols (combinations of density functionals, basis sets and methods) was assessed on a set of 165 well-established experimental ¹H–¹H nuclear coupling constants (JH–H) from 65 molecules spanning a wide range of “chemical space”. Thereby we found that, if one uses core-augmented basis sets and allows for linear scaling...

Université de Fribourg

Electromers of the benzene dimer radical cation

Błoch-Mechkour, Anna ; Bally, Thomas

In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 16, p. 10624–10629

The well-studied benzene dimer radical cation, which is prototypical for this class of species, has been reinvestigated computationally. Thereby it turned out that both the σ-hemibonded and the half-shifted sandwich structures of the benzene dimer cation, which had been independently proposed, represent stationary points on the B2PLYP-D potential energy surfaces. However, these structures belong...

Université de Fribourg

Radicals and radical ions derived from indole, indole-3-carbinol and diindolylmethane

Błoch-Mechkour, Anna ; Bally, Thomas ; Sikora, Adam ; Michalski, Radosław ; Marcinek, Andrzej ; Gębicki, Jerzy

In: The Journal of Physical Chemistry A, 2010, vol. 114, no. 25, p. 6787–6794

The primary products, i.e., the radical cations and radicals obtained on oxidation of the glucobrassicin metabolites (and dietary supplements), indole-3-carbinol (I3C) and diindolylmethane (DIM), and those from parent indole (I) are characterized in an ionic liquid and in Ar matrices. The radical cations of I and I3C are stable toward (photo)deprotonation under these conditions, but the resulting...