Université de Fribourg

Efficient calculation of ROA tensors with analytical gradients and fragmentation

Thorvaldsen, Andreas J. ; Gao, Bin ; Ruud, Kenneth ; Fedorovsky, Maxim ; Zuber, Gérard ; Hug, Werner

In: Chirality, 2012, vol. 24, no. 12, p. 1018–1030

We present the results of calculations of Raman optical activity spectra of sizable systems from optical tensors of the fragments, the tensors calculated by an analytic approach at the time-dependent Hartree–Fock level of theory. The analytic approach permits large basis sets which, together with the limited geometrical extent of the fragments, obviates the need for the use of London-type...

Université de Fribourg

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...