CO2-ethanol interaction studied by vibrational spectroscopy in supercritical CO2
| Autor: | Thierry Tassaing, S. C. Tucker, F. Cansell, P. Lalanne, Marcel Besnard, Yann Danten |
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| Přispěvatelé: | Laboratoire de Physico-Chimie Moléculaire (LPCM), Université Sciences et Technologies - Bordeaux 1-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Université de Bordeaux (UB), Department of Chemistry, University of California |
| Jazyk: | angličtina |
| Rok vydání: | 2004 |
| Předmět: |
Infrared
Analytical chemistry Infrared spectroscopy Density 02 engineering and technology 010402 general chemistry 01 natural sciences 7. Clean energy chemistry.chemical_compound Molecular vibration Stabilization energy Potential energy Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Physics::Chemical Physics IR spectra Physics::Atmospheric and Oceanic Physics Astrophysics::Galaxy Astrophysics Ethanol [CHIM.MATE]Chemical Sciences/Material chemistry Cluster structure 021001 nanoscience & nanotechnology Stretching vibration Supercritical fluid 0104 chemical sciences chemistry Carbon dioxide Functional group Astrophysics::Earth and Planetary Astrophysics 0210 nano-technology Deuterated ethanol Dispersion (chemistry) Molecular structure |
| Zdroj: | Journal of Physical Chemistry A Journal of Physical Chemistry A, American Chemical Society, 2004, 108 (14), pp.2617-2624. ⟨10.1021/jp037802b⟩ |
| ISSN: | 1089-5639 1520-5215 |
| DOI: | 10.1021/jp037802b⟩ |
| Popis: | Infrared spectroscopic measurements of the νOD stretching vibration of dilute deuterated ethanol in supercritical CO2 have been performed and analyzed, via a theoretical model and ab initio calculations, to better understand the ethanol−CO2 interaction. It was found that strongly attractive interactions, predominantly due to dispersion, dominate the stabilization energy between ethanol and CO2. Differences between the observed and theoretically predicted spectral shifts indicate the presence of local density enhancements. The continued observation of these enhancements up to temperatures significantly greater than the critical one, T/Tc ≥ 1.3, suggests that ethanol is a strongly attractive solute for CO2, at least in the spatial vicinity of the OH functional group. This suggestion is also supported by an analysis of the local density enhancement factors, as extracted from IR and other spectroscopies, as well as by the ab initio calculations. |
| Databáze: | OpenAIRE |
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