Projets par an
Résumé
The synthesis and the separation of the four stereoisomers of 2,4,6,8,10-pentamethylundecane (PMU) are described together with their characterization by Raman spectroscopy. In parallel, theoretical calculations of the Raman and vibrational Raman optical activity (VROA) spectra are reported and analyzed in relation with the recorded spectra. A very good agreement is found between the experimental and theoretical spectra. The Raman spectra are also shown to be less affected by the change of configuration than the VROA spectra. Nevertheless, by studying the overlap between the theoretical Raman spectra, we show clear relationships between the spectral fingerprints and the structures displaying a mixture of the TGTGTGTG conformation of the (4R,6s,8S)-PMU (isotactic compound) with the TTTTTTTT conformation of the (4R,6r,8S)-PMU (syndiotactic compound). Then, the fingerprints of the VROA spectra of the five conformers of the (4R,8R)-PMU have been related to the fingerprints of the regular (TG) isotactic compound as a function of the torsion angles. Since the (TT) syndiotactic compound has no VROA signatures, the VROA spectroscopy is very sensitive to the helical structures, as demonstrated here.
langue originale | Anglais |
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Pages (de - à) | 11753-11760 |
Nombre de pages | 8 |
journal | Journal of physical chemistry. B |
Volume | 114 |
Numéro de publication | 36 |
Les DOIs | |
Etat de la publication | Publié - 16 sept. 2010 |
Empreinte digitale
Examiner les sujets de recherche de « Combined experimental and theoretical study on the raman and raman optical activity signatures of pentamethylundecane diastereoisomers ». Ensemble, ils forment une empreinte digitale unique.Projets
- 1 Terminé
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Développement du Centre ISCF
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Activités
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Annual meeting IAP-PAI P6/27
Vincent Liegeois (Poster)
29 nov. 2010 → 30 nov. 2010Activité: Participation ou organisation d'un événement › Participation à une conférence, un congrès
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Université de Fribourg
Vincent Liegeois (Chercheur visiteur)
12 mars 2009 → 13 mars 2009Activité: Visite d'une organisation externe › Recherche/Enseignement dans une institution externe