Valence band photoelectron spectra of [EMIM][BF4] ionic liquid vapor: Evidences of electronic relaxation



: Kuusik I, Tarkanovskaja M, Kruusma J, Kisand V, Tonisoo A, Lust E, Nommiste E

Publisher: ELSEVIER SCIENCE BV

: 2016

: Journal of Molecular Liquids

: JOURNAL OF MOLECULAR LIQUIDS

: J MOL LIQ

: 223

: 939

: 942

: 4

: 0167-7322

: 1873-3166

DOI: https://doi.org/10.1016/j.molliq.2016.08.114


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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