A peptide co-solvent under scrutiny: self-aggregation of 2,2,2-trifluoroethanol
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 exp...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2007-08, Vol.9 (32), p.4472-4490 |
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| container_end_page | 4490 |
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| container_issue | 32 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Scharge, Tina Cézard, Christine Zielke, Philipp Schütz, Anne Emmeluth, Corinna Suhm, Martin A |
| description | 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. |
| doi_str_mv | 10.1039/b705498j |
| format | Article |
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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. 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| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2007-08, Vol.9 (32), p.4472-4490 |
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| source | Royal Society of Chemistry Journals Archive (1841-2007); MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Dimerization Hydrogen Bonding Peptides - chemistry Protein Conformation Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Trifluoroethanol - chemistry |
| title | A peptide co-solvent under scrutiny: self-aggregation of 2,2,2-trifluoroethanol |
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