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Computational Supporting Information for How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction

Robert K Szilagyi

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  <identifier identifierType="DOI">10.5281/zenodo.3771172</identifier>
      <creatorName>Robert K Szilagyi</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="">0000-0002-9314-6222</nameIdentifier>
      <affiliation>Montana State University</affiliation>
    <title>Computational Supporting Information for How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction</title>
    <subject>computational modeling</subject>
    <subject>density functional theory</subject>
    <subject>polarizable solvation model</subject>
    <subject>free energy calculation</subject>
    <subject>spontaneous oxidation</subject>
    <date dateType="Issued">2020-04-27</date>
  <resourceType resourceTypeGeneral="Dataset"/>
    <alternateIdentifier alternateIdentifierType="url"></alternateIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsSupplementTo" resourceTypeGeneral="Dataset">10.1021/acs.joc.9b03133</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3554507</relatedIdentifier>
    <rights rightsURI="">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
    <description descriptionType="Abstract">&lt;p&gt;The updated version of the dataset contains all original computational results, including validation of the level of theory, molecular structures, and analysis spreadsheets that are in support of our experimental observations of spontaneous reactivity of anthralin/dithranol molecule with molecular oxygen without any catalyst or co-substrate.&lt;br&gt;
The paper was published in Journal of Organic Chemistry, 2020, 85(2), 1315&amp;ndash;1321 (DOI: 10.1021/acs.joc.9b03133).&lt;/p&gt;

&lt;p&gt;In the meantime, the science was also also presented at the 8th ELSI Symposium, Tokyo Institute of Technology, Tokyo (Japan); February 3-7, 2020 in the context of molecular catalysis and their role in the chemical evolution of the building blocks of life.&lt;/p&gt;

&lt;p&gt;This version also has an important update that is being exclusively published here on Zenodo. The selected level of theory (MN15 functional with triple-zeta quality basis set supplemented with BOTH diffuse and polarization basis functions) is further confirmed to be one of the most reasonable one among 98 commonly used functionals.&lt;/p&gt;</description>
    <description descriptionType="Other">exclusive publication of the performance of 98 functionals in the "DFT Zoology" folder</description>
    <description descriptionType="Other">{"references": ["The original paper was published in JOC 2020, 85(2), 1315\u20131321.", "The science was presented at the 8th ELSI Symposium - Extending Views of Catalysis, Feb 3, 2020."]}</description>
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