Dataset Open Access

Computational supporting information for direct reaction of anthralin with molecular oxygen as a function of solvent environment

Robert K Szilagyi; Luke T MacHale

Project leader(s)
Jennifer L. DuBois
Researcher(s)
Emerald S Ellis

The dataset contains all 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 publication is current under review at Journal of Organic Chemistry.

 

Files (10.6 MB)
Name Size
free_volume_correction.zip
md5:6812c3a333a50f670e1e3c81d29ccaf9
1.2 MB Download
molecular_structures.zip
md5:d3bbdab1e358a219c04be0fb65bae9be
1.4 MB Download
README.txt
md5:786e975f9a50988ef1f70628b5d19af2
1.8 kB Download
theory_validation.zip
md5:dd56df87986b30c24eab6f279f76a149
7.9 MB Download
  • The manuscript is currently under review with ACS JOC.

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