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    <titleInfo>
      <title>Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds : a search in the Cambridge structural data base for intermolecular contacts</title>
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    <name type="personnal">
      <namePart type="family">Alkorta</namePart>
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    <name type="personnal">
      <namePart type="family">Elguero</namePart>
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    <name type="personnal">
      <namePart type="family">Elguero</namePart>
      <namePart type="given">Eric</namePart>
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    <abstract>1125 X-ray structures of nitroxide free radicals presenting intermolecular hydrogen bonds have been reported in the Cambridge Structural Database. We will report in this paper a qualitative and quantitative analysis of these bonds. The observation in some plots of an excluded region was statistically analyzed using convex hull and kernel smooting methodologies. A theoretical study at the MP2 level with different basis has been carried out indicating that the nitronyl nitroxide radicals (five electrons) lie just in between nitroso compounds (four electrons) and amine N-oxides (six electrons) as far as hydrogen-bond basicity is concerned.</abstract>
    <targetAudience authority="marctarget">specialized</targetAudience>
    <subject>
      <topic>Nitroxide radicals</topic>
      <topic>Hydrogen bonds</topic>
      <topic>Excluded region</topic>
      <topic>CSD</topic>
      <topic>MP2 calculations</topic>
    </subject>
    <classification authority="local">020</classification>
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      <titleInfo>
        <title>Journal of Molecular Structure</title>
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      <part>
        <detail type="volume">
          <number>1148</number>
        </detail>
        <extent unit="pages">
          <list> 150-161</list>
        </extent>
      </part>
      <originInfo>
        <dateIssued>2017</dateIssued>
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      <identifier type="issn">0022-2860</identifier>
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    <identifier type="uri">https://www.documentation.ird.fr/hor/fdi:010070988</identifier>
    <identifier type="doi">10.1016/j.molstruc.2017.06.101</identifier>
    <identifier type="issn">0022-2860</identifier>
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