The electronic structure of ionic liquids based on the TFSI anion : a gas phase UPS and DFT study
Kuusik, Ivar; Kook, Mati; Pärna, Rainer; Kivimäki, Antti; Käämbre, Tanel; Reisberg, Liis; Kikas, Arvo; Kisand, Vambola (2019-08-17)
Ivar Kuusik, Mati Kook, Rainer Pärna, Antti Kivimäki, Tanel Käämbre, Liis Reisberg, Arvo Kikas, Vambola Kisand, The electronic structure of ionic liquids based on the TFSI anion: A gas phase UPS and DFT study, Journal of Molecular Liquids, Volume 294, 2019, 111580, ISSN 0167-7322, https://doi.org/10.1016/j.molliq.2019.111580
© 2019 Elsevier B.V. All rights reserved.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe2019120245128
Tiivistelmä
Abstract
The valence bands of [EMIM][TFSI], [DEME][TFSI] and [PYR1,4][TFSI] gas-phase ion pairs have been investigated using ultraviolet photoelectron spectroscopy (UPS). The photoelectron spectra are interpreted by using several density functional and ab initio calculation methods. Although the experimental vapor phase spectra are similar, the different calculation methods make different predictions about the HOMO molecular state of the ion-pairs of the ionic liquids. The HOMO state of the [DEME][TFSI] ion-pair is due to the TFSI anion, while in [EMIM][TFSI] it is due to the EMIM cation. However, it is difficult to make conclusive assignments for the [PYR1,4][TFSI] ionic liquid. All calculation methods predict the LUMO to be of cationic origin in all the studied ion-pairs.
Kokoelmat
- Avoin saatavuus [38865]