Repozytorium
Wyszukaj
Kolekcje
Inne
Structured water around ions-FTIR difference spectroscopy and quantum-mechanical calculations.
Autorzy
Rok wydania
2001
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
3
Strony
4228-4234
DOI
10.1039/B103551G
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Saturated solutions of LiCl, NaCl, KCl, NH4Cl, NH4Br, NH4I, CaCl2 and MgCl2 against pure water are recorded using attenuated total reflection FTIR difference spectroscopy. All ions show distinct effects on the water bands which result in several positive and negative bands. For the anions, band shifts to higher frequencies are found in the sequence F−, Cl−, Br−, I−. An opposite shift is observed for the cations in the sequence NH4+, K+, Na+, Li+. With the shift of the band envelope to lower wavenumbers, bands are visible which are due to the effect of Fermi resonance (ν1 + 2ν2). Quantum-mechanical calculations using the GAUSSIAN 94 program package with the 6311G + + (3df,3pd) basis set were performed for the ions and one water molecule. Bands were calculated for water–ion formations in C2v and Cs symmetry. The observed and calculated frequency shifts correspond to changes in the geometry and charge separation of the water molecules opposing the ion.
Adres publiczny
https://doi.org/10.1039/B103551G
Strona internetowa wydawcy
Podobne publikacje
The conformational analysis of push-pull enaminones using FTIR and NMR spectroscopy, and quantum chemical calculations. VI. β—N—Methyl-aminovinyl trifluoromethyl ketone and α—methyl—β—N—methylaminovinyl trifluoromethyl ketone.
Vdovenko Sergey I., Gerus Igor I., Zhuk Yuri I., Kukhar Valery P., Pagacz-Kostrzewa Magdalena, Wierzejewska Maria, Daniliuc Constantin-Gabriel