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.

光化学反应的转化本质上难以预测。这不仅涉及到辐射源（功率和发射光谱）、反应器几何形状和容器，还包括反应量子产率，其可能依赖于波长、反应物浓度或溶剂类型，这些因素共同决定了反应速率。因此，两种竞争性光反应的选择性预测更为困难。相关出版物建立了如何利用光诱导交联反应的例子，如光化学烯醇交联和叠氮化物交联，来合理化和预测光化学活性和选择性的方法。

本记录包含与出版物《Menzel, J.P., Noble, B.B., Blinco, J.P. 等. 预测波长依赖的光化学活性和选择性。Nat Commun 12, 1691 (2021)。https://doi.org/10.1038/s41467-021-21797-x。》相关的数据。

源代码已发布在GitHub（https://github.com/jphmenzel/jpmphotochem）和QUT软件查找器上。补充信息亦可供查阅。