Predicting wavelength-dependent photochemical reactivity and selectivity
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.
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