Scientific Data 2024

Redox and optical data of fluorophores are key to the design of optical materials formed by the assembly of organic molecules. While optical data are available and readily extracted, the existence of corresponding electrochemical data is limited. For this reason, we report on the methods used to extract a small set of electrochemical data (206 dyes) from the literature. We found that there is a wide heterogeneity in data collection and reporting practices that predicated use of multiple data extraction practices described herein. Chemometric analysis of these data were completed to provide a summary of trends from literature across a variety of fields. The data were mined to identify fluorophores predicted to form emissive small-molecule, ionic isolation lattices (SMILES). These SMILES materials require dyes that are cationic, have a redox window within –1.9 and +1.5 V (vs Fc/Fc+), and a size less than ~2 nm. 59 dyes are compliant with all design rules showcasing the potential use of the paired optical-electrochemical data.