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The rational design of chemical tools that only fluoresce when they react with a desired analyte is useful for biological imaging, detection, as well as for creation of other luminescent materials. These chemical tools are called fluorophores. One method to achieve control of the ON/OFF brightness of a fluorophore is photoinduced electron transfer (PET). Generally, PET involves a fluorophore with a linked electron donor group, such as nitrogen. The altering of this donor group upon reaction with a desired analyte causes a change in PET efficiency and resulting brightness of the molecule. Previous research has indicated that for aryl donors, simple computations can be useful in predicting brightness within fluorescent scaffolds. However, there is a broad class of donors that consist of heteroatom-based structures that have yet to be explored in this same sense. Through literature searching, PET-based fluorophores with nitrogen-based donors, as well as their corresponding quantum yields, were collected. Simple computations were performed to obtain the energy level (EHOMO) of the given donor groups. The calculated energy values, along with their reported quantum yields, are analyzed for correlation between brightness and the energy of the donor. Simple energy computations will also be performed on a proposed synthetic library of coumarin fluorophores linked to nitrogen donors. The results will be analyzed for any gaps in the donor energy levels and additional molecules with their corresponding synthesis will be proposed.
D'Elia, Paige, "Computational and Literature Analysis of Photoinduced Electron Transfer in Fluorophores Containing Nitrogen Donors" (2020). Chemistry Summer Fellows. 32.
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