Theoretical exploitation of acceptors based on benzobis(thiadiazole) and derivatives for organic NIR-II fluorophores

Physical Chemistry Chemical Physics : PCCP
Bin ZhouHaitao Sun

Abstract

Small-molecule dyes with fluorescence emission in the second near-infrared (NIR-II) region (1000-1700 nm) have attracted considerable attention in the biomedical and bioimaging fields due to their greater imaging depths, better spatial resolution, and higher signal-to-background ratios. However, currently reported organic NIR-II fluorophores are still limited and there is great demand to develop other novel NIR-II fluorophores besides benzobisthiadiazole (BBT)-based fluorophores. More importantly, there is a lack of an appropriate level of theory capable of providing both efficient and accurate predictions of the electronic structures of organic NIR-II fluorophores. In this work, successful application of time-dependent density functional theory (TDDFT) using optimally-tuned range-separated functionals for calculations of both absorption and fluorescence spectral properties has been demonstrated, compared with the available experimental data. A series of thiadiazole-based acceptors (A) and derivatives based on the D-A-D skeleton are designed coupled with the triphenylamine donor (D). The structure-property relationships for these fluorophores are thus revealed by analyzing their ground (S0) and excited (S1) state geometries, fr...Continue Reading

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Citations

Mar 1, 2019·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Sofia CanolaFabrizia Negri
May 1, 2020·International Journal of Molecular Sciences·Jean Michel MerkesSrinivas Banala
Nov 14, 2020·Biomedical Materials·Huiping Dang, Lifeng Yan

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