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Ionic Liquids Based on FeCl3 and FeCl2. Raman Scattering and ab Initio Calculations

Sitze, Melissa S., Schreiter, Eric R., Patterson, Eric V., Freeman, R. Griffith·2001·Inorganic Chemistry
DOI 10.1021/ic001042r
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Abstract

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.

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Metadata

Authors
Sitze, M. S., Schreiter, E. R., Patterson, E. V., & Freeman, R. G.
Venue
Inorganic Chemistry
Publisher
American Chemical Society (ACS)
Published
2001-04-03
Volume
40
Issue
10
Pages
2298-2304
ISSN
  • 0020-1669 (ISSN-L)
  • 1520-510X
DOI
10.1021/ic001042r
OpenAlex
W2091373398
Cited by
360
References
0
FWCI
4.22
Type
journal article
Language
en
Open access
closed

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