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Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids

Horikawa, Yuka ; Tokushima, Takashi LU ; Takahashi, Osamu ; Hoke, Hiroshi and Takamuku, Toshiyuki (2016) In Journal of Physical Chemistry B 120(30). p.7480-7487
Abstract


Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C
2
mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C
2
mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of... (More)


Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C
2
mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C
2
mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of the ILs were well reproduced by the theoretical spectra for a single-molecule model on [C
2
mim]
+
and [TFSA]
-
using density functional theory. The assignments for the XAS and XES peaks of the ILs were accomplished from both experimental and theoretical approaches. The theoretical XAS and XES spectra of [C
2
mim]
+
and [TFSA]
-
did not significantly depend on the conformations of the ions. The reproducibility of the theoretical spectra for the single-molecule model suggested that the interactions between the cations and anions are very weak in the ILs, thus scarcely influencing the electronic structures of the nitrogen atoms.

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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
in
Journal of Physical Chemistry B
volume
120
issue
30
pages
8 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:84982824736
ISSN
1520-6106
DOI
10.1021/acs.jpcb.6b04132
language
English
LU publication?
no
id
3ca7020e-49ec-4c1f-a48a-0704d3f3b3c7
date added to LUP
2019-05-07 15:57:55
date last changed
2022-02-15 18:41:41
@article{3ca7020e-49ec-4c1f-a48a-0704d3f3b3c7,
  abstract     = {{<p><br>
                            Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C<br>
                            <sub>2</sub><br>
                            mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C<br>
                            <sub>2</sub><br>
                            mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of the ILs were well reproduced by the theoretical spectra for a single-molecule model on [C<br>
                            <sub>2</sub><br>
                            mim]<br>
                            <sup>+</sup><br>
                             and [TFSA]<br>
                            <sup>-</sup><br>
                             using density functional theory. The assignments for the XAS and XES peaks of the ILs were accomplished from both experimental and theoretical approaches. The theoretical XAS and XES spectra of [C<br>
                            <sub>2</sub><br>
                            mim]<br>
                            <sup>+</sup><br>
                             and [TFSA]<br>
                            <sup>-</sup><br>
                             did not significantly depend on the conformations of the ions. The reproducibility of the theoretical spectra for the single-molecule model suggested that the interactions between the cations and anions are very weak in the ILs, thus scarcely influencing the electronic structures of the nitrogen atoms.<br>
                        </p>}},
  author       = {{Horikawa, Yuka and Tokushima, Takashi and Takahashi, Osamu and Hoke, Hiroshi and Takamuku, Toshiyuki}},
  issn         = {{1520-6106}},
  language     = {{eng}},
  month        = {{08}},
  number       = {{30}},
  pages        = {{7480--7487}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry B}},
  title        = {{Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids}},
  url          = {{http://dx.doi.org/10.1021/acs.jpcb.6b04132}},
  doi          = {{10.1021/acs.jpcb.6b04132}},
  volume       = {{120}},
  year         = {{2016}},
}