Dataset Open Access

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

Robert K Szilagyi

Project leader(s)
Jennifer L. DuBois
Researcher(s)
Emerald S Ellis; Luke T. MacHale

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.
The paper was published in Journal of Organic Chemistry, 2020, 85(2), 1315–1321 (DOI: 10.1021/acs.joc.9b03133).

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.

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.

exclusive publication of the performance of 98 functionals in the "DFT Zoology" folder
Files (135.8 MB)
Name Size
ELSI_poster.zip
md5:5df62c327fbe3957986552c89720a410
84.0 MB Download
fee_volume_correction.zip
md5:ff6fd59c1cfe204102417b1851432d75
1.1 MB Download
input_file.zip
md5:8009cd168228f1b3713b8766fc39d409
190.0 kB Download
JOC_combined.zip
md5:a0b799f79b7b25a9b309c6b1717bd877
4.1 MB Download
list_of_files
md5:1d0bf8e531f4727e646ae0b06b2f7d7f
55.4 kB Download
molecular_structures.zip
md5:87cb05930c342423618981583dca54b4
1.4 MB Download
README.txt
md5:08dae12acb99395f02cd46c0ff1948af
3.8 kB Download
theory_validation.zip
md5:d4b82d9e0bd8929a10dada7c7e77eb34
44.8 MB Download
  • The original paper was published in JOC 2020, 85(2), 1315–1321.

  • The science was presented at the 8th ELSI Symposium - Extending Views of Catalysis, Feb 3, 2020.

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