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Résumé
The Raman and VROA spectra of (S,S)-Tröger's base are simulated. We mainly discuss the peaks in the 1140 - 1400 cm wavenumber range where an intense VROA signature is found. In this range, nearly all of the Raman-active bands belong to the irreducible representation A (C point group), whereas no such observation is made for the VROA spectrum. The vibrational normal modes associated with the peaks in this range mainly consist of wagging and twisting motions of the hydrogen atoms. From the atomic contribution patterns (ACPs) and the group coupling matrices (GCMs), one finds that the VROA backward-scattering intensities mainly arise from hydrogen and carbon atoms in the vicinity of the two chiral nitrogen atoms. The VROA signatures in the 1140 - 1400 cm range are therefore a fingerprint of the local chirality around the two chiral nitrogen centers.
langue originale | Anglais |
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Pages (de - à) | 13706-13713 |
Nombre de pages | 8 |
journal | The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
Volume | 115 |
Numéro de publication | 46 |
Les DOIs | |
Etat de la publication | Publié - 24 nov. 2011 |
Empreinte digitale
Examiner les sujets de recherche de « Theoretical investigation of raman optical activity signatures of Tröger's base ». Ensemble, ils forment une empreinte digitale unique.Projets
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consortium des équipements de calcul intensif
Champagne, B. (Co-investigateur)
1/01/11 → 31/12/22
Projet: Recherche
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Développement du Centre ISCF
Champagne, B. (Responsable du Projet), VIGNERON, J.-P. (Responsable du Projet), Derycke, I. (Rôle de support), Fripiat, J. (Chercheur), Lambin, P. (Chercheur), Schievekamp, I. (Rôle de support), Vercauteren, D. (Chercheur), Wautelet, F. (Rôle de support) & Wouters, J. (Co-investigateur)
1/01/95 → 31/12/12
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique