A peptide co-solvent under scrutiny: self-aggregation of 2,2,2-trifluoroethanol

2007 | journal article. A publication of Göttingen

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​A peptide co-solvent under scrutiny: self-aggregation of 2,2,2-trifluoroethanol​
Scharge, T.; Cézard, C.; Zielke, P.; Emmeluth, C.; Suhm, M. A.   & Schuetz, A.​ (2007) 
Physical Chemistry, Chemical Physics9(32) pp. 4472​-4490​.​ DOI: https://doi.org/10.1039/b705498j 

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Authors
Scharge, Tina; Cézard, Christine; Zielke, Philipp; Emmeluth, Corinna; Suhm, Martin A. ; Schuetz, Anne
Abstract
Trifluoroethanol (TFE) and its aggregates are studied via supersonic jet FTIR and Raman spectroscopy as well as by quantum chemistry and simple force field approaches. A multi-slit nozzle is introduced to study collisionally excited clusters. Efforts are made to extract harmonic frequencies from experiment for better comparison to theory. Based on deuteration, the OH stretching anharmonicity changes weakly upon dimerization, but increases for trimers. Among the possible dimer conformations, only an all-gauche, homoconfigurational, compact, OH-F connected structure is observed in an extreme case of chiral discrimination. Quantum tunneling assisted pathways for this surprising helicity synchronization are postulated. The oscillator coupling in hydrogen-bonded trimers is analyzed. Trans conformations of TFE start to become important for trimers and probably persist in the liquid state. Simple force fields can be refined to capture some molecular recognition features of TFE dimer, but their limitations are emphasized.
Issue Date
2007
Status
published
Publisher
Royal Soc Chemistry
Journal
Physical Chemistry, Chemical Physics 
Organization
Institut für Physikalische Chemie 
ISSN
1463-9076; 1463-9076
eISSN
1463-9084
Language
English

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