Optical properties of new donor–acceptor dyes for RNA imaging: Insights from ab initio and Hueckel’s model calculations

G. Giudetti, Y. Li, M. Jung Kim, C. Zhang, and A.I. Krylov
J. Phys. Chem. B , in press (2026)

Optical properties of 11 donor–acceptor dyes based on pyridinium–indole, pyridinium–indolizine, isoquinolinium–indole, and isoquinolinium–indolizine motifs developed for RNA imaging are investigated using high-level quantum chemistry methods and semi-empirical Hueckel’s model. The goal of this study is three-fold: (i) to develop and benchmark computational protocols that can be used for computational design and screening of novel dyes; (ii) to explain the trends in optical properties of the model dyes in terms of underlying charge distributions and connectivity; (iii) to propose a strategy for tuning their optical properties by structural modifications. We also present the results for a new dye designed to have red-shifted absorption and emission.

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