Quantum mechanics calculation of rylene-derivative organic fluorophores in various dielectric environments
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Rylene derivatives are known for their outstanding thermal and photostability. These compounds have different photophysical and photothermal characteristics depending on the number of its naphthalene core, and often used as a fluorescent labeling agent by loading it into a much more photostable system, such as polymeric micelles. Here we report quantum mechanical calculation of various commercial rylenes (Lumogen® dyes) encapsulated within a core-stabilized micelles (NPs). First, Lumogen molecules were geometry optimized and then had its total energy calculated using Gaussian 16 software with the density functional theory (DFT) B3LYP/6-31G (d) method. Then, using the same method, we also analyzed the absorption spectra of the pristine chromophores and encapsulated NPs, with all the shifts that appear when different solvents were involved. We found out that dielectric constant of the solvent is the physical property that plays a vital role in the spectral band shift of the rylene molecules.