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  <doc>
    <id>50985</id>
    <completedYear/>
    <publishedYear>2020</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1945</pageFirst>
    <pageLast>1950</pageLast>
    <pageNumber/>
    <edition/>
    <issue>17</issue>
    <volume>21</volume>
    <type>article</type>
    <publisherName>Wiley-VCH</publisherName>
    <publisherPlace>Weinheim</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Raman spectroscopic signature of ectoine conformations in bulk solution and crystalline state</title>
    <abstract language="eng">Recent crystallographic results revealed conformational changes of zwitterionic ectoine upon hydration. By means of confocal Raman spectroscopy and density functional theory calculations, we present a detailed study of this transformation process as part of a Fermi resonance analysis. The corresponding findings highlight that all resonant couplings are lifted upon exposure to water vapor as a consequence of molecular binding processes. The importance of the involved molecular groups for water binding and conformational changes upon hydration is discussed. Our approach further Shows that the underlying rapid process can be reversed by carbon dioxide saturated atmospheres. For the first time, we also confirm that the conformational state of ectoine in aqueous bulk solution coincides with crystalline ectoine in its dihydrate state, thereby highlighting the important role of a few bound water molecules.</abstract>
    <parentTitle language="eng">ChemPhysChem</parentTitle>
    <identifier type="doi">10.1002/cphc.202000457</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-509855</identifier>
    <identifier type="issn">1439-4235</identifier>
    <identifier type="issn">1439-7641</identifier>
    <enrichment key="date_peer_review">17.09.2020</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Tihomir Solomun</author>
    <author>Marc Benjamin Hahn</author>
    <author>J. Smiatek</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fermi resonance</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoine hydration</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DFT calculations of Raman spectra</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Position of carboxylate group</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</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>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/50985/cphc.202000457.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/50985/cphc202000457-sup-0001-misc_information.pdf</file>
  </doc>
</export-example>
