Predicting wavelength-dependent photochemical reactivity and selectivity

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Purpose of the algorithm: Quantitative prediction of wavelength, photon number, time and concentration dependent conversion of photoreaction employing LEDs. This algorithm simulates the competing photoreaction between Dodecyl-thioether o-methylbenzaldehyde and a diaryltetrazole (N-Phenyl-p-OMe / C-Phenyl-p-methylester). The algorithm requests manual input, imports uv/vis data from a respective excel file, makes lists for spatial distribution of reactands and products, calculates time dependent development of overall conversion for wavelengths of the respective LED at requested amount of reactands as well as calculates light attenuation maps.

Source code for numerical simulations included in the publication "Predicting wavelength-dependent photochemical reactivity and selectivity, Nature Communications, Menzel et al., 2021. https://www.nature.com/articles/s41467-021-21797-x" as well as at the GitHub link provided.

Access rights

jphmenzel/jpmphotochem is licensed under the GNU General Public License v3.0. Permissions of this strong copyleft license are conditioned on making available complete source code of licensed works and modifications, which include larger works using a licensed work, under the same license. Copyright and license notices must be preserved. Contributors provide an express grant of patent rights.

Publications

Menzel, Jan Philipp (2021) Wavelength-dependent photoreactivity for macromolecular material design. PhD by Publication, Queensland University of Technology. https://eprints.qut.edu.au/210196/

Menzel, J.P., Noble, B.B., Blinco, J.P. et al. Predicting wavelength-dependent photochemical reactivity and selectivity. Nat Commun 12, 1691 (2021). https://doi.org/10.1038/s41467-021-21797-x

Research areas

Photochemistry

Numerical simulation

Photoligation

Cite this collection

Menzel, Jan Philipp; (2021): Predicting wavelength-dependent photochemical reactivity and selectivity. Queensland University of Technology. (Software) https://github.com/jphmenzel/jpmphotochem