Interactions between halide anions and a molecular hydrophobic interface
Interactions between halide ions (fluoride and iodide) and t-butyl alcohol (TBA) dissolved in water are probed using a recently developed hydration-shell spectroscopic technique and theoretical cluster and liquid calculations. High signal-to-noise Raman spectroscopic measurements are combined with m...
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| Veröffentlicht in: | Faraday discussions 2013-01, Vol.16, p.255-27 |
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| creator | Rankin, Blake M Hands, Michael D Wilcox, David S Fega, K. Rebecca Slipchenko, Lyudmila V Ben-Amotz, Dor |
| description | Interactions between halide ions (fluoride and iodide) and t-butyl alcohol (TBA) dissolved in water are probed using a recently developed hydration-shell spectroscopic technique and theoretical cluster and liquid calculations. High signal-to-noise Raman spectroscopic measurements are combined with multivariate curve resolution (Raman-MCR) to reveal that while there is little interaction between aqueous fluoride ions and TBA, iodide ions break down the tetrahedral hydration-shell structure of TBA and produce a red-shift in its CH stretch frequency, in good agreement with the theoretical effective fragment potential (EFP) molecular dynamics simulations and hybrid quantum/EFP frequency calculations. The results imply that there is a significantly larger probability of finding iodide than fluoride in the first hydration shell of TBA, although the local iodide concentration is apparently not as high as in the surrounding bulk aqueous NaI solution. |
| doi_str_mv | 10.1039/c2fd20082a |
| format | Article |
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High signal-to-noise Raman spectroscopic measurements are combined with multivariate curve resolution (Raman-MCR) to reveal that while there is little interaction between aqueous fluoride ions and TBA, iodide ions break down the tetrahedral hydration-shell structure of TBA and produce a red-shift in its CH stretch frequency, in good agreement with the theoretical effective fragment potential (EFP) molecular dynamics simulations and hybrid quantum/EFP frequency calculations. 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High signal-to-noise Raman spectroscopic measurements are combined with multivariate curve resolution (Raman-MCR) to reveal that while there is little interaction between aqueous fluoride ions and TBA, iodide ions break down the tetrahedral hydration-shell structure of TBA and produce a red-shift in its CH stretch frequency, in good agreement with the theoretical effective fragment potential (EFP) molecular dynamics simulations and hybrid quantum/EFP frequency calculations. The results imply that there is a significantly larger probability of finding iodide than fluoride in the first hydration shell of TBA, although the local iodide concentration is apparently not as high as in the surrounding bulk aqueous NaI solution.</abstract><cop>England</cop><pmid>23795504</pmid><doi>10.1039/c2fd20082a</doi><tpages>16</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1359-6640 |
| ispartof | Faraday discussions, 2013-01, Vol.16, p.255-27 |
| issn | 1359-6640 1364-5498 |
| language | eng |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Anions - chemistry Dissolution Fluorides Halides Halogens - chemistry Hydrogen Bonding Iodides Mathematical analysis Models, Theoretical Molecular dynamics Molecular structure Spectroscopy Spectrum Analysis, Raman |
| title | Interactions between halide anions and a molecular hydrophobic interface |
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