Ionic Liquids Based on FeCl3 and FeCl2. Raman Scattering and ab Initio Calculations
| Autor: | Eric R. Schreiter, Melissa S. Sitze, R. Griffith Freeman, and Eric V. Patterson |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Magnetic ionic liquid
Chemistry Inorganic chemistry Chloride Inorganic Chemistry chemistry.chemical_compound symbols.namesake Ab initio quantum chemistry methods Ionic liquid medicine symbols Physical chemistry Density functional theory Physical and Theoretical Chemistry Raman scattering Basis set medicine.drug Vibrational spectra |
| Zdroj: | Inorganic Chemistry. 40:2298-2304 |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/ic001042r |
| Popis: | We have prepared ionic liquids by mixing either iron(II) chloride or iron(III) chloride with 1-butyl-3-methylimidazolium chloride (BMIC). Iron(II) chloride forms ionic liquids from a mole ratio of 1 FeCl(2)/3 BMIC to almost 1 FeCl(2)/1 BMIC. Both Raman scattering and ab initio calculations indicate that FeCl(4)(2-) is the predominant iron-containing species in these liquids. Iron(III) chloride forms ionic liquids from a mole ratio of 1 FeCl(3)/1.9 BMIC to 1.7 FeCl(3)/1 BMIC. When BMIC is in excess, Raman scattering indicates the presence of FeCl(4-). When FeCl(3) is in excess, Fe(2)Cl(7-) begins to appear and the amount of Fe(2)Cl(7-) increases with increasing amounts of FeCl(3). Ionic liquids were also prepared from a mixture of FeCl(2) and FeCl(3) and are discussed. Finally, we have used both Hartree-Fock and density functional theory methods to compute the optimized structures and vibrational spectra for these species. An analysis of the results using an all-electron basis set, 6-31G, as well as two different effective core potential basis sets, LANL2DZ and CEP-31G is presented. |
| Databáze: | OpenAIRE |
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