Consortium of Swiss Academic Libraries

Ab-initio calculations of the proton location in topaz-OH, Al2SiO4(OH)2

Churakov, S. V. ; Wunder, B.

In: Physics and Chemistry of Minerals, 2004, vol. 31, no. 3, p. 131-141

Université de Neuchâtel

Enantiodiscrimination between an N-Acetyl-L-cysteine SAM and Proline : An In Situ Spectroscopic and Computational Study

Bieri, Marco ; Bürgi, Thomas

In: ChemPhysChem, 2006, vol. 7, p. 514-523

A combination of attenuated total reflection infrared (ATR-IR) and modulation excitation spectroscopy (MES) is used to study the enantiodiscriminating interactions between proline and a chiral, self-assembled monolayer (SAM) of N-acetyl-L-cysteine on gold. The N-acetyl-L-cysteine SAM consists of a mixture of protonated and deprotonated molecules. Whereas both species are influenced...

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...