Our conceptual approach is outlined in Fig. Herein, we introduce a comprehensive method based on the fusion of monochromatic reaction data and numerical simulation for the prediction of irradiation time-dependent conversion using a model photochemical ligation reaction.
#MESTRENOVA PREDICT PRODUCT FULL#
An easy-to-use, inexpensive, rapid, and accessible methodology for accurate predictions will unlock the full potential of photochemical reactions to complement their thermal analogs. Constraints in predictive models and the lack of widely applicable methods call for the development of a platform technology for the prediction of photokinetic traces. While there are-occasionally-reports of reaction quantum yields, even with their knowledge, the prediction of photochemical conversion is seldomly performed. Attempts to predict photochemical kinetics have been reported, yet the resulting methods have not been widely utilized 15, 16. Addressing such challenges requires an in-depth understanding of photokinetic behavior, i.e., the rationalization of how fast light-induced reactions proceed under defined conditions and their associated dependence on experimental parameters. Of particular interest within additive manufacturing are combinations of photoreactions that allow the highly specific selection of dual reaction channels dependent solely on the color of light 13, 14. Narrow near monochromatic or monochromatic emission spectra, combined with a deeper understanding of photoreactivity has led to the design of a plethora of advanced synthetic methods, which take advantage of the properties of the chromophores and their interaction with light of specific wavelengths 7, 8, 9, 10, 11, 12. The opportunity to take advantage of the properties of light sources for improved photochemical outcomes is important in all fields of photochemistry, as was also highlighted in a recent review on photo-catalysis 6. This paradigm change is not only of academic interest for synthetic or biomedical photochemistry and photopharmacology, but has critical connotations for industrial applications 2, 3, 4, 5. However, the transformation toward using photons as the reagents of the 21st century is in its infancy, with a number of synthetic fields only just starting to reap the benefits of precision photochemistry to its full extent 1. Photochemistry is undergoing a renaissance through adopting tunable lasers and light-emitting diodes as tools to perform light-induced reactions. Importantly, a second algorithm allows the assessment of competing photoreactions and enables the facile design of λ-orthogonal ligation systems based on substituted o-methylbenzaldehydes. The model is validated with experiments at varied wavelengths. Combined with experimental parameters, the data are employed to predict LED-light induced conversion through a wavelength-resolved numerical simulation.
A wavelength and concentration dependent reaction quantum yield map of a model photoligation, i.e., the reaction of thioether o-methylbenzaldehydes via o-quinodimethanes with N-ethylmaleimide, is initially determined with a tunable laser system. Herein, we bridge this critical gap by introducing a framework for the quantitative prediction of the time-dependent progress of photoreactions via common LEDs. Photochemical transformations do not currently have the same level of generalized analytical treatment due to the nature of light interaction with a photoreactive substrate.
Predicting the conversion and selectivity of a photochemical experiment is a conceptually different challenge compared to thermally induced reactivity.
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