Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study
| Autor: | K.S. Rutkowski, Martyna Horochowska, Sonia M. Melikova, Maria Rospenk |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Organic Chemistry Anharmonicity Analytical chemistry Ab initio Infrared spectroscopy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Analytical Chemistry Inorganic Chemistry symbols.namesake Ab initio quantum chemistry methods symbols Redistribution (chemistry) 0210 nano-technology Raman spectroscopy Conformational isomerism Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1134:374-380 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2016.12.086 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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