In 2014, the Eastman Chemical Company donated Max A. Weaver Dye Library to North Carolina State University. The library contains a unique collection of more than 98,000 organic dye samples and is housed and administered by the College of Textiles Color Chemistry program. Access to such large number of dye samples provides us with a unique opportunity to benchmark and refine theoretical approaches employed in computational studies of chromophores. Time-dependent density functional theory (TD-DFT) is a standard tool utilized for calculations of UV-Vis absorption spectra for a wide range of organic and inorganic chromophores. Despite its widespread use, it suffers from various difficulties, such as incorrect description of charge-transfer excited states. Even when the overall shape of the spectra is reproduced well, typical errors in calculated excitation energies range from 0.2-0.5 eV.<sup>  </sup>Despite the developments aiming to correct deficiencies of TD-DFT (e.g., long-range corrected functionals), as of now there is no universal functional capable of accurately predicting excited state properties for a wide range of complexes. In this talk I will discuss our recent efforts in utilizing the dye library for benchmarking different DFT functionals for UV-Vis absorption spectra calculations, as well as various insights we gained into the chemistry of organic dyes.

Challenges and opportunities in modeling UV-Vis absorption spectra of organic chromophores: Utilization of Max A. Weaver Dye Library for TD-DFT benchmarking

253rd National Meeting (2017)

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