On the Nature of Fluoride Ion Hydration |
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| Authors: | J D C Craig M H Brooker |
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| Institution: | (1) Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada, A1B 3X7;(2) Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, Canada, A1B 3X7 |
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| Abstract: | Hydration of aqueous fluoride ions has been studied by theoretical ab initiocalculations in an attempt to understand the experimental Raman spectrum.Calculations for hydrated fluoride, F– (H2O)n where n = 1–10, have been performedat the RHF/6-31 + G* level. A relatively stable geometry exists for n = 6; abovethis number, additional waters hydrogen bond to water of the hydrated fluoride.On the long time scale of the ab initio calculation or experimental diffractionstudies, the average coordination of fluoride is 6. However, it has been possibleto interpret the low-frequency Raman spectrum on the basis of a singlehydrogen-bonded water molecule, F– ... HOH. To rationalize these results, it is proposedthat the average coordination of fluoride is 6, but on the time scale of the Ramanexperiment the fluoride is symmetrically bonded to only one hydrogen of onewater molecule.Chairman and Organizer of the Symposium dedicated to Donald Irish. Unfortunately Murray died during the preparation of this special issue |
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| Keywords: | fluoride anion hydrogen bonds ab initio calculations and frequencies Raman spectroscopy clusters |
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