A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Valence band photoelectron spectra of [EMIM][BF4] ionic liquid vapor: Evidences of electronic relaxation
Tekijät: Kuusik I, Tarkanovskaja M, Kruusma J, Kisand V, Tonisoo A, Lust E, Nommiste E
Kustantaja: ELSEVIER SCIENCE BV
Julkaisuvuosi: 2016
Journal: Journal of Molecular Liquids
Tietokannassa oleva lehden nimi: JOURNAL OF MOLECULAR LIQUIDS
Lehden akronyymi: J MOL LIQ
Vuosikerta: 223
Aloitussivu: 939
Lopetussivu: 942
Sivujen määrä: 4
ISSN: 0167-7322
eISSN: 1873-3166
DOI: https://doi.org/10.1016/j.molliq.2016.08.114
Tiivistelmä
Experimental ultraviolet photoelectron spectra of [EMIM][BF4] molecules were recorded and analyzed. The low binding energy tail of the HOMO peak in the UPS spectrum is about 7.5 eV, in agreement with previous estimations of the liquid phase HOMO-LUMO gap. These gas-phase spectra reveal detailed information about the electronic structure of the molecules of this common ionic liquid and enable comparison with ab initio calculation methods like density functional theory (DFT) and Moller-Plesset perturbation theory (MP2). The ab initio calculations are able to explain most of the features in the spectra. (C) 2016 Elsevier B.V. All rights reserved.
Experimental ultraviolet photoelectron spectra of [EMIM][BF4] molecules were recorded and analyzed. The low binding energy tail of the HOMO peak in the UPS spectrum is about 7.5 eV, in agreement with previous estimations of the liquid phase HOMO-LUMO gap. These gas-phase spectra reveal detailed information about the electronic structure of the molecules of this common ionic liquid and enable comparison with ab initio calculation methods like density functional theory (DFT) and Moller-Plesset perturbation theory (MP2). The ab initio calculations are able to explain most of the features in the spectra. (C) 2016 Elsevier B.V. All rights reserved.
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