Porphyrin dyes have the potential to serve many functions in our society; however, there are several sites in which to modify the dye, which when coupled with the number of available substituent groups leads to an explosion in possible dyes, each with their own unique optical response. This creates a situation in which choice of dye can be overwhelming and presents researchers with a plethora of options with no <i>a priori</i> methodology for screening out promising candidates. Approximate quantum methods, such as density functional tight-binding (DFTB), are an attractive solution. Here, molecular integrals are precomputed, and stored in Slater-Koster tables which can be accessed easily and readily during the computation. Thus, thousands of potential dyes can be screened in a short period of time, aiding researchers in appropriate dye selection. However, as it is an approximate method the question of accuracy arises.<br/><br/>In this talk we will discuss our DFTB approach to generate accurate orbital energies differences, how our method performs with TD-DFTB, and how it performs to several high-level quantum chemistry methods. We have built a database of ~15,000 molecules for testing purposes. We compare our TD-DFTB results to standard TD-DFT, linear-response TD-DFT, and EOM-CCSD.

Adventures in DFTB: Towards rational dye response prediction

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

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