Raman spectroscopic and calculated vibrational wavenumbers of anion hydrates
| Autor: | J. D. C. Craig |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Chemistry
Hydrogen bond Inorganic chemistry symbols.namesake chemistry.chemical_compound Ab initio quantum chemistry methods Potential energy surface Physics::Atomic and Molecular Clusters symbols Physical chemistry Molecule General Materials Science Symmetric hydrogen bond Water cluster Physics::Chemical Physics Raman spectroscopy Fluoride Spectroscopy |
| Zdroj: | Journal of Raman Spectroscopy. 33:191-196 |
| ISSN: | 1097-4555 0377-0486 |
| DOI: | 10.1002/jrs.844 |
| Popis: | Direct experimental evidence of anion hydrogen bonding was examined for fluoride and other anions. The centre wavenumber of the polarized Raman band assigned to the symmetric hydrogen bond stretching mode agreed very well with ab initio calculations for all anions but fluoride, whose theoretical wavenumber was significantly higher than the spectroscopic value. Calculations were repeated at a higher level of theory but the difference persisted. The heavy water isotope shifts and the potential energy surface for the hydrogen bond stretching motion were similar for fluoride and the other hydrates, suggesting that the difference could be due to interactions with other molecules. It was postulated that water cluster formation about the fluoride ion contributes to the difference in wavenumbers. Copyright © 2002 John Wiley & Sons, Ltd. |
| Databáze: | OpenAIRE |
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