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The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment

Pecul, Magdalena ; Deillon, Christine ; Thorvaldsen, Andreas J. ; Ruud, Kenneth

In: Journal of Raman Spectroscopy, 2010, p. -

Vibrational Raman optical activity (ROA) spectra have been measured for aqueous solutions of 4(R)-hydroxyproline at three different pH values and are compared with theoretical results calculated for several conformations of anionic, cationic and zwitterionic 4(R)-hydroxyproline using density functional theory (DFT) and the polarizable continuum model (PCM). The experimental ROA bands have been...

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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...

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