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. DuBoisResearcher(s)
Emerald S EllisThe 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.
63
21
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 63 | 27 |
| Downloads | 21 | 17 |
| Data volume | 118.3 MB | 34.3 MB |
| Unique views | 59 | 25 |
| Unique downloads | 8 | 5 |
Indexed in
- Publication date:
- November 26, 2019
- DOI:
-
- Keyword(s):
- computational modeling density functional theory polarizable solvation model free energy calculation dithranol anthralin spontaneous oxidation
- License (for files):
- Creative Commons Attribution 4.0 International