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Consortium of Swiss Academic Libraries

Single chain dimers of MASH-1 bind DNA with enhanced affinity

Sieber, Martin ; Allemann, Rudolf K.

In: Nucleic Acids Research, 1998, vol. 26, no. 6, p. 1408-1413

Université de Fribourg

Variations in rotational barriers of allyl and benzyl cations, anions, and radicals

Li, Zhe ; Bally, Thomas ; Houk, Kendall N. ; Borden, and Weston Thatcher

In: The Journal of Organic Chemistry, 2016, vol. 81, no. 20, p. 9576–9584

High accuracy quantum chemical calculations show that the barriers to rotation of a CH2 group in the allyl cation, radical, and anion are 33, 14, and 21 kcal/mol, respectively. The benzyl cation, radical, and anion have barriers of 45, 11, and 24 kcal/mol, respectively. These barrier heights are related to the magnitude of the delocalization stabilization of each fully conjugated system. This...

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

Electronic structure of hole-conducting states in polyprolines

Monney, Nicolas P.-A. ; Bally, Thomas ; Giese, Bernd

In: The Journal of Physical Chemistry B, 2015, vol. 119, no. 22, p. 6584–6590

Electron transfer over long distances in proteins by a hopping process requires transient relay stations that can harbor charge and spin for a short time span. Certain easily oxidizable or reducible side chains may assume that role, but it has been shown that charge transport in peptides can also take place in the absence of such groups which implies that the peptide backbone provides for hopping...

Université de Neuchâtel

Dimers of the columnar mesomorphic 2-substituted benzene-1,2,5,-tricarboxamide (BTA) unit : study of the liquid crystallinity in the bulk and of the self-assembly in solution

Invernizzi, Christian ; Neier, Reinhard (Dir.)

Thèse de doctorat : Université de Neuchâtel, 2015.

The self-assembly of N, N’, N’’-trialkylbenzene-1,3,5-tricarboxyamides (BTAs) has been reported to lead to supramolecular columnar-stacked structures with attractive material properties. The formation of the columnar liquid crystalline phases (mesophases) along a broad range of temperature is one of the most interesting properties shown by BTAs. In this thesis, the...