- Titel
- jz Vibrational spectroscopic studies and DFT calculations on NaCH₃CO₂(aq) and CH₃COOH(aq)
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-360742
- Quellenangabe
- Dalton transactions Erscheinungsort: London
Verlag: Royal Society of Chemistry
Erscheinungsjahr: 2014
Jahrgang: 43
Heft: 8
Seiten: 3174-3185
E-ISSN: 1364-5447 - Erstveröffentlichung
- 2014
- Abstract (EN)
- Aqueous solutions of sodium acetate, NaCH₃CO₂, and acetic acid, CH₃COOH, were studied using Raman and infrared spectroscopy. The spectra were recorded over a large concentration range, in the terahertz region and up to 4000 cmˉ¹. In the isotropic Raman spectrum in R-format, a polarized band at 189 cmˉ¹ was assigned to the υ₁Na–O stretch of the hydrated Na⁺-ion and a shoulder at 245 cmˉ¹ to the restricted translation band, υsO–H⋯O* of the hydrated acetate ion, CH₃CO₂ˉ(aq). The CH₃CO₂ˉ(aq) and the hydrated acetic acid, CH₃COOH(aq), possess pseudo Cs symmetry. Geometrical parameters for the species in the gas phase and for CH₃CO₂ˉ(aq) and CH₃COOH(aq) are reported. Characteristic bands for CH₃CO2ˉ(aq) and CH₃COOH(aq) were assigned under the guidance of the DFT vibrational frequency calculations and discussed in detail. In aqueous NaCH₃CO₂ solutions, at high concentrations, no contact ion pairs could be detected, but instead solvent separated ion pairs were found. In LiCH₃CO₂(aq), however, contact ion pairs are formed which is indicated by the appearance of a shoulder at 939 cmˉ¹ and the shift of the symmetric stretching mode of the –CO₂ˉ group to higher wavenumbers.
- Andere Ausgabe
- Link zum Artikel, der zuerst in der Zeitschrift 'Dalton transactions' erschienen ist.
DOI: 10.1039/c3dt52580e - Freie Schlagwörter (DE)
- Natriumacetat, Essigsäure, Infrarotspektroskopie, Schwingungsfrequenzberechnungen, lösungsmittelgetrennte Ionenpaare
- Freie Schlagwörter (EN)
- sodium acetate, acetic acid, infrared spectroscopy, vibrational frequency calculations, solvent separated ion pairs
- Klassifikation (DDC)
- 540
- Verlag
- Royal Society of Chemistry, London
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa2-360742
- Veröffentlichungsdatum Qucosa
- 02.09.2020
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
