A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä

Valence electronic structure of [EMIM][B(CN)4]: Ion-pair vs. bulk description




TekijätI. Kuusik, M. Berholts, J. Kruusma, A. Tõnisoo, E. Lust, E. Nõmmiste, V. Kisanda

KustantajaRoyal Society of Chemistry

Julkaisuvuosi2019

JournalRSC Advances

Tietokannassa oleva lehden nimiRSC Advances

Vuosikerta9

Numero57

Aloitussivu33140

Lopetussivu33146

Sivujen määrä7

ISSN2046-2069

eISSN2046-2069

DOIhttps://doi.org/10.1039/c9ra06762k

Rinnakkaistallenteen osoitehttps://research.utu.fi/converis/portal/detail/Publication/43732673


Tiivistelmä

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and analyzed. Together with different ab initio calculation methods, detailed insight into the electronic structure of this simple room temperature ionic liquid is possible. The ion-pair approximation to the liquid electronic structure was not sufficient. Therefore bulk ab initio calculations were performed on a proposed crystal structure. The modelling of bulk electronic spectra is able to explain the experimental electronic structure of the ionic liquid. Most notably, the dispersion corrected PBE calculation (PBE-D3BJ) showed good agreement with the experimental UPS spectrum. The spectra simulated by the B97-D and the BLYP-D3(BJ) functionals were also in agreement with the experimental data. The LDA approximation only provided qualitative agreement while the optB88-vdW and CX-vdW functionals were not good. However, it will be shown that many requirements have to be met in order to accurately describe the electronic structure of this ionic liquid.


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