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  <doc>
    <id>46990</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">New insights in mechanochemical processes using real-time in situ investigations</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing various materials including metal organic compounds and cocrystals. Although this synthesis approach offers a fast and pure synthesis in high yields, there is a lack in understanding the mechanisms of milling reactions. The necessary data can only be obtained in in situ experiments, which were only recently established for milling reactions. Herein, we present a novel setup enabling a combined in situ investigation of mechanochemical reactions using synchrotron XRD and Raman spectroscopy.</abstract>
    <enrichment key="eventName">ECM31</enrichment>
    <enrichment key="eventPlace">Oviedo, Spain</enrichment>
    <enrichment key="eventStart">18.08.2018</enrichment>
    <enrichment key="eventEnd">22.08.2018</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>46991</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical reactions</title>
    <abstract language="eng">Presentation of the recent results in the context of in situ investigations of reactions using X-ray diffraction.</abstract>
    <enrichment key="eventName">Germany Brazil Workshop: New light on mechanisms of chemical reactions</enrichment>
    <enrichment key="eventPlace">Kiel, Germany</enrichment>
    <enrichment key="eventStart">31.07.2018</enrichment>
    <enrichment key="eventEnd">02.08.2018</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>46992</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ studies of mechanochemistry: a force of synthesis</title>
    <abstract language="eng">Recent results in the field of mechanisms and kinetics of mechanochemical reactions.</abstract>
    <enrichment key="eventName">Seminar GFZ Potsdam</enrichment>
    <enrichment key="eventPlace">Postdam, Germany</enrichment>
    <enrichment key="eventStart">28.03.2018</enrichment>
    <enrichment key="eventEnd">28.03.2018</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Rietveld</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>46993</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Synchrotron X-ray Investigations</title>
    <abstract language="eng">Summary of the techniques available at the BAMline and µspot BEamline.</abstract>
    <enrichment key="eventName">Workshop Humboldt University and Hebrew University of Jerusalem</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">09.10.2018</enrichment>
    <enrichment key="eventEnd">09.10.2018</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>46913</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>7308</pageFirst>
    <pageLast>7321</pageLast>
    <pageNumber/>
    <edition/>
    <issue>45</issue>
    <volume>20</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace>London</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Exploring polymorphism and stoichiometric diversity in naproxen/proline cocrystals</title>
    <abstract language="eng">We present naproxen/proline cocrystals discovered when combining enantiopure and racemic naproxen and proline. Using liquid-assisted grinding as the main method to explore the variety of crystal forms in this system, we found 17 cocrystals, of which the structures of only four of them were previously known. The naproxen/proline system exhibited multiple polymorphs of 1 : 1 stoichiometry as well as more rare cocrystals with 1 : 2 and 2 : 3 stoichiometries, two cocrystal hydrates and one cocrystal solvate. In situ ballmilling, used to monitor liquid-assisted grinding reactions, revealed that the solvent dictates the reaction intermediates even if the final reaction product stays the same. Synchrotron X-ray diffraction data collected in situ upon heating allowed us to monitor directly the phase changes upon heating and gave access to pure diffraction patterns of several cocrystals, thus enabling their structure determination from powder X-ray diffraction data; this method also confirmed the formation of a conglomerate in the RS-naproxen/DL-proline system. Proline in cocrystals kept its ability to form charge-assisted head-to-tail &#13;
N-H⋯O hydrogen bonds, typical of pure crystalline amino acids, thus increasing the percentage of strong chargeassisted interactions in the structure and consequently providing some of the cocrystals with higher melting points as compared to pure naproxen. The majority of drugs are chiral, and hence, these data are of importance to the pharmaceutical industry as they provide insight into the challenges of chiral cocrystallization.</abstract>
    <parentTitle language="eng">CrystEngComm</parentTitle>
    <identifier type="url">https://pubs.rsc.org/en/Content/ArticleLanding/CE/2018/C8CE01338A#!divAbstract</identifier>
    <identifier type="issn">1466-8033</identifier>
    <identifier type="doi">10.1039/c8ce01338a</identifier>
    <enrichment key="date_peer_review">07.12.2018</enrichment>
    <author>Franziska Emmerling</author>
    <author>N. Tumanov</author>
    <author>N. Tumanova</author>
    <author>Franziska Fischer</author>
    <author>F. Morelle</author>
    <author>V. Ban</author>
    <author>K. Robeyns</author>
    <author>Y. Filinchuk</author>
    <author>J. Wouters</author>
    <author>T. Leyssens</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>46758</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Mechanistic investigations of mechanosyntheses</title>
    <abstract language="eng">Mechanochemistry is a fast and efficient method applicable for the synthesis of new organic, metal-organic, and inorganic compounds. The direct monitoring of milling reactions is still challenging. The underlying reaction mechanisms often remain unclear. In the last years, we have established a tandem in situ approach for investigating mechanochemical reactions using time-resolved in situ XRD coupled with Raman spectroscopy. A further development is the in situ coupling of synchrotron XRD, Raman spectroscopy, and thermography allowing the observation of mechanochemical reactions in real time. [5] Information on the crystalline, molecular, and temperature state of the materials during grinding could be collected. The chemical composition of the reaction mixture was found to be directly correlated with changes in the temperature profile of the reaction. Furthermore, the presented setup allows the detection of crystalline, amorphous, eutectic as well as liquid intermediates. Based on these data, metastable polymorphs of cocrystals and coordination polymorphs could be isolated and struc-turally characterized. A multi-step diffusion mechanism was identified for most systems. Crystalline phases were obtained intermediately, suggesting that the synthesis is following Ostwald’s rules of stages. The resulting deeper kinetic and thermodynamic understanding of milling processes is the key for future optimization of mechanochemical syntheses.</abstract>
    <enrichment key="eventName">Beilstein Symposium MECHANOCHEMISTRY: MICROSCOPIC AND MACROSCOPIC ASPECTS</enrichment>
    <enrichment key="eventPlace">Rüdesheim, Germany</enrichment>
    <enrichment key="eventStart">13.11.2018</enrichment>
    <enrichment key="eventEnd">15.11.2018</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phosphonates</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>45682</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>13713</pageFirst>
    <pageLast>13718</pageLast>
    <pageNumber/>
    <edition/>
    <issue>19</issue>
    <volume>53</volume>
    <type>article</type>
    <publisherName>Springer Link</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Studies on the mechanochemical Knoevenagel condensation of fluorinated benzaldehyde derivates</title>
    <abstract language="eng">The mechanochemical Knoevenagel condensation of three fluorinated benzaldehyde derivates and malononitrile was investigated. The reactions were performed under solvent- and catalyst-free conditions and resulted in highly crystalline products after crystallization from a viscous phase in the milling jar.&#13;
The quality of the obtained crystals was sufficient for single-crystal X-ray diffraction circumventing a recrystallization step. To gain more information on the reaction, progress was investigated in situ using time-resolved Raman spectroscopy. The results show a direct conversion of the reactants.</abstract>
    <parentTitle language="eng">Journal of Materials Science</parentTitle>
    <identifier type="doi">10.1007/s10853-018-2492-0</identifier>
    <identifier type="issn">0022-2461</identifier>
    <enrichment key="date_peer_review">10.08.2018</enrichment>
    <author>Franziska Emmerling</author>
    <author>Sebastian Haferkamp</author>
    <author>Werner Kraus</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>C-C coupling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Knoevenagel condensation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>45673</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>13390</pageFirst>
    <pageLast>13399</pageLast>
    <pageNumber/>
    <edition/>
    <issue>19</issue>
    <volume>53</volume>
    <type>article</type>
    <publisherName>Springer Science + Business Media B.V.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Synthesis, characterization and in situ monitoring of the mechanochemical reaction process of two manganese(II)-phosphonates with N-containing ligands</title>
    <abstract language="eng">Two divalent manganese aminophosphonates, manganese mono (nitrilotrimethylphosphonate) (MnNP3) and manganese bis N-(carboxymethyl)iminodi(methylphosphonate)) (Mn(NP2AH)2), have been prepared by mechanochemical synthesis and characterized by powder X-ray diffraction (PXRD). The structure of the novel compound Mn(NP2AH)2 was determined from PXRD data. MnNP3 as well as Mn(NP2AH)2 exhibits a chain-like structure.&#13;
In both cases, the manganese atom is coordinated by six oxygen atoms in a distorted octahedron. The local coordination around Mn was further characterized by extended X-ray absorption fine structure. The synthesis process was followed in situ by synchrotron X-ray diffraction revealing a three-step reaction mechanism. The asprepared manganese(II) phosphonates were calcined on air.&#13;
All samples were successfully tested for their suitability as catalyst material in the oxygen evolution reaction.</abstract>
    <parentTitle language="eng">Journal of Materials Science</parentTitle>
    <identifier type="doi">10.1007/s10853-018-2608-6</identifier>
    <identifier type="issn">0022-2461</identifier>
    <identifier type="issn">1573-4803</identifier>
    <enrichment key="date_peer_review">09.08.2018</enrichment>
    <author>Irina Akhmetova</author>
    <author>K. Schuzjajew</author>
    <author>M. Wilke</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>K. Rademann</author>
    <author>C. Roth</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>44365</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>954</pageFirst>
    <pageLast>961</pageLast>
    <pageNumber/>
    <edition/>
    <issue>2</issue>
    <volume>18</volume>
    <type>article</type>
    <publisherName>American Chemical Society</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals</title>
    <abstract language="eng">Proline has been widely used for various cocrystallization applications, including pharmaceutical cocrystals. Combining enantiopure and racemic flurbiprofen and proline, we discovered 18 new crystal structures. Liquid-assisted grinding proved highly efficient to explore all the variety of crystal forms. A unique combination of stateof-the-art characterization techniques, comprising variable temperature in situ X-ray diffraction and in situ ball-milling, along with other physicochemical methods and density functional theory calculations, was indispensable for identifying all the phases. Analyzing the results of in situ ball-milling, we established a stepwise mechanism for the formation of several 1:1 cocrystals via an intermediate 2:1 phase. The nature of the solvent in liquidassisted grinding was found to significantly affect the reaction rate and, in some cases, the reaction pathway.</abstract>
    <parentTitle language="eng">Crystal Growth &amp; Design</parentTitle>
    <identifier type="doi">10.1021/acs.cgd.7b01436</identifier>
    <identifier type="url">https://pubs.acs.org/doi/abs/10.1021/acs.cgd.7b01436</identifier>
    <enrichment key="date_peer_review">05.03.2018</enrichment>
    <author>N. Tumanova</author>
    <author>N. Tumanov</author>
    <author>K. Robeyns</author>
    <author>Franziska Fischer</author>
    <author>L. Fusaro</author>
    <author>F. Morelle</author>
    <author>V. Ban</author>
    <author>G. Hautier</author>
    <author>Y. Filinchuk</author>
    <author>J. Wouters</author>
    <author>T. Leyssens</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymorphs</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>43566</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical reactions</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals.1,2 The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms.3,4 We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy (Fig.1a) The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this talk I will discuss our recent results investigating the formation of (polymorphic) cocrystals.6-7 First investigations of a mechanochemical synthesis under controlled temperature (Fig 2a) which allow determining the activation barrier are presented.8  Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.</abstract>
    <enrichment key="eventName">Kolloquium Anorganische und Analytische Chemie Universität Freiburg</enrichment>
    <enrichment key="eventPlace">Freiburg, Germany</enrichment>
    <enrichment key="eventStart">20.12.2017</enrichment>
    <enrichment key="eventEnd">20.12.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Rietveld</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43562</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>deu</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="deu">Licht ins Dunkle - In situ Untersuchungen mechanochemischer Reaktionen</title>
    <abstract language="deu">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals. The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms. We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this contribution, I will discuss our recent results investigating the formation of (polymorphic) cocrystals and metal phosphonates. First investigations of a mechanochemical synthesis under controlled temperature which allow determining the activation barrier are presented. Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.5 Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">PRORA Fachtagung Prozessnahe Röntgenanalytik</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">30.11.2017</enrichment>
    <enrichment key="eventEnd">1.12.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Mechanochemie</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43564</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">New insights in formation pathways: in situ investigations of mechanochemical reactions</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals.1 The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms.2,3 We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this contribution, I will discuss our recent results investigating the formation of (polymorphic) cocrystals and metal phosphonates.4 First investigations of a mechanochemical synthesis under controlled temperature which allow determining the activation barrier are presented. Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.5 Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">International Conference on Mechanochemistry and Mechanical Alloying, INCOME 2017</enrichment>
    <enrichment key="eventPlace">Kosice, Slovakia</enrichment>
    <enrichment key="eventStart">03.09.2017</enrichment>
    <enrichment key="eventEnd">07.09.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43563</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>poster</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical reactions - new insights in formation pathways</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals. The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms. We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases because of the reaction heat.&#13;
Based on the data, temperature rises as postulated in the magma plasma and hot spot theory can be excluded for soft matter milling syntheses. Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">Wissenschaftsforum Chemie</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">10.09.17</enrichment>
    <enrichment key="eventEnd">14.09.17</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>42538</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2010</pageFirst>
    <pageLast>2014</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>13</volume>
    <type>article</type>
    <publisherName>Beilstein-Institut</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Mechanochemical Knoevenagel condensation investigated in situ</title>
    <abstract language="eng">The mechanochemical Knoevenagel condensation of malononitrile with p-nitrobenzaldehyde was studied in situ using a tandem approach. X-ray diffraction and Raman spectroscopy were combined to yield time-resolved information on the milling process. Under solvent-free conditions, the reaction leads to a quantitative conversion to p-nitrobenzylidenemalononitrile within 50 minutes. The in situ data indicate that the process is fast and proceeds under a direct conversion. After stopping the milling process, the reaction continues until complete conversion. The continuous and the stopped milling process both result in crystalline products suitable for single crystal X-ray diffraction.</abstract>
    <parentTitle language="eng">Beilstein Journal of organic chemistry</parentTitle>
    <identifier type="doi">10.3762/bjoc.13.197</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-425388</identifier>
    <enrichment key="date_peer_review">17.10.2017</enrichment>
    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>Sebastian Haferkamp</author>
    <author>Franziska Fischer</author>
    <author>Werner Kraus</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ball milling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>C–C coupling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Knoevenagel condensation</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</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/42538/Haferkamp_2017.pdf</file>
  </doc>
  <doc>
    <id>41516</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>6003</pageFirst>
    <pageLast>6012</pageLast>
    <pageNumber/>
    <edition/>
    <issue>18</issue>
    <volume>46</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Ca- and Sr- tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination</title>
    <abstract language="eng">New fluorinated coordination polymers were prepared mechanochemically by milling the alkaline earth metal hydroxides MII(OH)2·xH2O (MII: Ca, Sr) with tetrafluoroisophthalic acid (H2mBDC-F4). The structures of [{Ca(mBDC-F4)(H2O)2}·H2O] and [{Sr(mBDC-F4)(H2O)2}·H2O] were determined based on ab initio calculations and their powder X-ray diffraction (PXRD) data. The compounds are isomorphous and crystallize in the orthorhombic space group P212121. The determined structures were validated by using extended X-ray absorption (EXAFS) data. The new materials were thoroughly characterized using elemental analysis, thermal analysis, magic angle spinning NMR, and attenuated total reflection-infrared spectroscopy. Further characterization methods such as BET, dynamic vapor sorption, and scanning electron microscopy imaging were also used. Our investigations indicate that mechanochemistry is an efficient method for preparing such materials.</abstract>
    <parentTitle language="eng">DALTON TRANSACTIONS</parentTitle>
    <identifier type="doi">10.1039/c7dt00734e</identifier>
    <identifier type="url">http://pubs.rsc.org/-/content/articlehtml/2017/dt/c7dt00734e</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>Abdal-Azim Al-Terkawi</author>
    <author>G. Scholz</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Stefan Reinsch</author>
    <author>E. Kemnitz</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Coordination polymers</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41517</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2987</pageFirst>
    <pageLast>2995</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>19</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Crystalline bilayers unzipped and rezipped: solid-state reaction cycle of a metal–organic framework with triple rearrangement of intralayer bonds</title>
    <abstract language="eng">We present a series of remarkable structural transformations for a family of layered metal–organic frameworks (MOFs) in a three-step solid-state reaction cycle. The cycle represents new dynamic behavior of 2D coordination polymers and involves the sequence of reactions: {[Mn2(ina)4(H2O)2]·2EtOH}n (JUK-1) → {(NH4)2[Mn(ina)2(NCS)2]}n·xH2O (JUK-2) → {[Mn2(ina)2(Hina)2(NCS)2]}n (JUK-3) → JUK-1 (Hina = isonicotinic acid), each accompanied by rearrangement of intralayer coordination bonds and each induced by a different external stimulus. In situ investigation of the first step of the cycle by combined synchrotron X-ray diffraction and Raman spectroscopy reveals direct mechanochemical unzipping of JUK-1 bilayers to respective JUK-2 layers with reaction rates dependent on the milling conditions. In contrast, the reverse zipping of JUK-2 layers involves two steps and proceeds through a new MOF (JUK-3) whose structure was elucidated by powder X-ray diffraction. Magnetic measurements confirm conversions of manganese nodes in the reaction cycle. The findings indicate the possibility of developing coordination-based assemblies with large structural responses for use in smart stimuli-responsive systems and sensor technologies.</abstract>
    <parentTitle language="eng">CrystEngComm</parentTitle>
    <identifier type="doi">10.1039/C7CE00655A</identifier>
    <identifier type="url">http://pubs.rsc.org/is/content/articlehtml/2017/ce/c7ce00655a</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>D. Matoga</author>
    <author>K. Roztocki</author>
    <author>Manuel Wilke</author>
    <author>Franziska Emmerling</author>
    <author>M. Oszajca</author>
    <author>M. Fitta</author>
    <author>M. Bałanda</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOF</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41490</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>12013</pageFirst>
    <pageLast>12020</pageLast>
    <pageNumber/>
    <edition/>
    <issue>20</issue>
    <volume>52</volume>
    <type>article</type>
    <publisherName>Springer</publisherName>
    <publisherPlace>New York</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Crystal structure and in situ investigation of a mechanochemical synthesized 3D zinc N-(phosphonomethyl)glycinate</title>
    <abstract language="eng">The mechanochemical synthesis of the zinc N-(phosphonomethyl)glycinate Zn(O₃PCH₂NH₂CH₂CO₂) H₂O is presented. The structure was solved from powder X-ray diffraction (PXRD) data. In the three-dimensional pillared structure, the Zn atoms are coordinated tetrahedrally. In situ investigations of the reaction process with synchrotron PXRD and Raman spectroscopy reveal a two-step process including the formation of an intermediate.</abstract>
    <parentTitle language="eng">Journal of Materials Science</parentTitle>
    <identifier type="doi">10.1007/s10853-017-1121-7</identifier>
    <identifier type="issn">0022-2461</identifier>
    <identifier type="issn">1573-4803</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>Manuel Wilke</author>
    <author>Anke Kabelitz</author>
    <author>Annett Zimathies</author>
    <author>K. Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal phosphonate</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40464</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>5342</pageFirst>
    <pageLast>5351</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>56</volume>
    <type>article</type>
    <publisherName>American Chemical Society</publisherName>
    <publisherPlace>Washington, DC, USA</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Reversible Gas−Solid Ammonia N−H Bond Activation Mediated by an Organopalladium Complex</title>
    <abstract language="eng">N−H bond activation of gaseous ammonia is achieved at room temperature in a reversible solvent-free reaction using a solid dicyclopalladated azobenzene complex. Monitoring of the gas−solid reaction in real-time by in situ solid-state Raman spectroscopy enabled a detailed insight into the stepwise activation pathway proceeding to the final amido complex via a stable diammine intermediate. Gas−solid synthesis allowed for isolation and subsequent structural characterization of the intermediate and the final amido product, which presents the first dipalladated complex with the PdII−(μ-NH2)−PdII bridge. Gas−solid reaction is readily followed via color changes associated with conformational switching of the palladated azobenzene backbone. The reaction proceeds analogously in solution and was characterized by UV−vis and NMR spectroscopies showing the same stepwise route to the amido complex. Combining the experimental data with density functional theory calculations we propose a stepwise mechanism of this heterolytic N−H bond activation assisted by exogenous ammonia.</abstract>
    <parentTitle language="eng">Inorganic Chemistry</parentTitle>
    <identifier type="doi">10.1021/acs.inorgchem.7b00422</identifier>
    <enrichment key="date_peer_review">12.06.2017</enrichment>
    <author>M. Juribašić</author>
    <author>I. Halasz</author>
    <author>A. Budimir</author>
    <author>K. Užarević</author>
    <author>S. Lukin</author>
    <author>A. Monas</author>
    <author>Franziska Emmerling</author>
    <author>J. Plavec</author>
    <author>M. Ćurić</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40355</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>655</pageFirst>
    <pageLast>659</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>21</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Impact is important - Systematic investigation of the influence of milling balls in mechanochemical reactions</title>
    <abstract language="eng">A newly established in situ technique using Raman spectroscopy was employed for the detailed kinetic investigation of mechanochemical reaction pathways. This approach was applied for the systematic investigation of the direct influence of colliding balls on the reaction rate constants of a mechanochemical cocrystallization reaction. As a model reaction, the mechanochemical cocrystallization of felodipine and the coformer imidazole was investigated. Keeping the total ball mass constant by varying the number of milling balls, our study reveals that the impact of each single collision has a more significant influence on the reaction kinetics than expected.</abstract>
    <parentTitle language="eng">Organic Process Research &amp; Development</parentTitle>
    <identifier type="doi">10.1021/acs.oprd.6b00435</identifier>
    <identifier type="url">http://pubs.acs.org/doi/abs/10.1021/acs.oprd.6b00435</identifier>
    <identifier type="issn">1083-6160</identifier>
    <identifier type="issn">1520-586X</identifier>
    <enrichment key="date_peer_review">29.05.2017</enrichment>
    <author>Franziska Fischer</author>
    <author>Nicole Fendel</author>
    <author>Sebastian Greiser</author>
    <author>Klaus Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cocrystal</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>38421</id>
    <completedYear/>
    <publishedYear>2016</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>17453</pageFirst>
    <pageLast>17463</pageLast>
    <pageNumber/>
    <edition/>
    <issue>43</issue>
    <volume>45</volume>
    <type>article</type>
    <publisherName>The Royal Society of Chemistry</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The crystallisation of copper(II) phenylphosphonates</title>
    <abstract language="eng">The crystal structures and syntheses of four different copper(II) phenylphosphonates, the monophenylphosphonates α-, β-, and γ-Cu(O3PC6H5)·H2O (α-CuPhPmH (1) β-CuPhPmH (2) and γ-CuPhPmH (3)), and the diphosphonate Cu(HO3PC6H5)2·H2O (CuPhP2mH (4)), are presented. The compounds were synthesized from solution at room temperature, at elevated temperature, under hydrothermal conditions, and mechanochemical conditions. The structures of α-CuPhPmH (1) and CuPhP2mH (4) were solved from powder X-ray diffraction data. The structure of β-CuPhPmH (2) was solved by single crystal X-ray analysis. The structures were validated by extended X-ray absorption fine structure (EXAFS) and DTA analyses. Disorder of the crystal structure was elucidated by electron diffraction. The relationship between the compounds and their reaction pathways were investigated by in situ synchrotron measurements.</abstract>
    <parentTitle language="eng">Dalton Transactions</parentTitle>
    <identifier type="doi">10.1039/C6DT02904C</identifier>
    <identifier type="issn">1477-9226</identifier>
    <identifier type="issn">1477-9234</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-384217</identifier>
    <enrichment key="date_peer_review">08.12.2016</enrichment>
    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>Manuel Wilke</author>
    <author>Anke Kabelitz</author>
    <author>T. E. Gorelik</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Uwe Reinholz</author>
    <author>U. Kolb</author>
    <author>K. Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal phosphonate</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</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/38421/Wilke-2016-The crystallisation.pdf</file>
  </doc>
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