Repozytorium
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Kolekcje
Inne
Conformational origin of temperature changes in the IR spectrum of isoflurane : a cryosolution and ab initio study.
Autorzy
Rok wydania
2017
Czasopismo
Journal of Molecular Structure
Numer woluminu
1134
Strony
374-380
DOI
10.1016/j.molstruc.2016.12.086
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The IR spectrum of isoflurane dissolved in liquid Kr, and Xe, and Raman spectrum of pure liquid are registered and analyzed. Fundamental bands are assigned using “anharm” option of ab initio calculations. Estimations based on calculated thermodynamic and spectroscopic parameters confirm experimentally found temperature effect of noticeable redistribution of intensity of selected pair of bands ascribed to the most populated two rotamers. Concentrations of two rotamers become comparable at T∼295 K.
Słowa kluczowe
FTIR cryospectroscopy, isoflurane, Anharmonicity, ab initio calculations, Conformation
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2016.12.086
Strona internetowa wydawcy
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