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  <doc>
    <id>36722</id>
    <completedYear/>
    <publishedYear>2016</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>8654</pageFirst>
    <pageLast>8661</pageLast>
    <pageNumber/>
    <edition/>
    <issue>12</issue>
    <volume>18</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace>Cambridge, UK</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids</title>
    <abstract language="eng">In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC₁im]⁺[NTf₂]⁻ and [C₄C₁im]⁺[I]⁻). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Furthermore, a detailed assignment of resonance features to excitation centers (carbon or nitrogen atoms) leads to a consistent interpretation of the spectra.</abstract>
    <parentTitle language="eng">Physical Chemistry Chemical Physics</parentTitle>
    <identifier type="doi">10.1039/c5cp07434g</identifier>
    <identifier type="issn">1463-9076</identifier>
    <identifier type="issn">1463-9084</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-367223</identifier>
    <enrichment key="date_peer_review">04.07.2016</enrichment>
    <licence>Creative Commons - Namensnennung - Nicht kommerziell 3.0</licence>
    <author>Christopher Ehlert</author>
    <author>Markus Holzweber</author>
    <author>Andreas Lippitz</author>
    <author>Wolfgang Unger</author>
    <author>Peter Saalfrank</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ionic liquids</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NEXAFS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT spectrum simulations</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/36722/Ehlert_et_al - A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids.pdf</file>
  </doc>
</export-example>
