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Quantum Chemistry

Optical Properties of New Donor-Acceptor Dyes for RNA Imaging: Insights from Ab Initio and Hückel's Model Calculations.

PubMed
Authors: Giudetti G, Li Y, Kim MJ, Zhang C, Krylov AI

Year

2026

Paper ID

59728

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

105

Citations

0

Abstract

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 semiempirical Hückel's model. The goal of this study is 3-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; and (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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  • Optical properties of 11 donor-acceptor dyes based on pyridinium-indole, pyridinium-indolizine, isoquinolinium-indole, and isoquinolinium-indolizine motifs developed for RNA...

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References & Citation Signals

[1] DOI https://doi.org/10.1021/acs.jpcb.6c00667 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/41926647/

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