Predicting wavelength-dependent photochemical reactivity and selectivity
Conversion of photochemical reactions is inherently hard to predict. Not only the irradiation source (power and emission spectrum), reactor geometry and vessel, but also the reaction quantum yield, which can be dependent on wavelength, concentration of reactants or type of solvent, determine the rate of reaction. Consequently, the selectivity of two competing photoreactions is even harder to predict. The associated publication establishes, how photochemical reactivity and selectivity can be rationalised and predicted using the example of light-induced ligation reactions, such as the photoenol ligation and tetrazole ligation:
This record contains data associated with the publication '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.'
Source code is published on GitHub (https://github.com/jphmenzel/jpmphotochem) and separately on QUT Software Finder. Supplementary information is also available.
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