research data . Dataset . 2020

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

Robert K Szilagyi; Luke T MacHale;
Open Access
  • Published: 27 Apr 2020
  • Publisher: Zenodo
Abstract
<p>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.<br> The paper was published in Journal of Organic Chemistry, 2020, 85(2), 1315&ndash;1321 (DOI: 10.1021/acs.joc.9b03133).</p> <p>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 r...
Subjects
free text keywords: computational modeling, density functional theory, polarizable solvation model, free energy calculation, dithranol, anthralin, spontaneous oxidation, Biochemistry, Molecular Biology, Inorganic Chemistry, Computational Biology, 69999 Biological Sciences not elsewhere classified, 80699 Information Systems not elsewhere classified
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Zenodo
Dataset . 2019
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Zenodo
Zenodo
Dataset . 2019
Provider: Zenodo
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