Abstract
Abstract In the present study, we have designed a series of novel two-photon mercury ion (Hg 2+ ) fluorescent probes with large two-photon absorption cross-sections ( δ max ) based on intramolecular charge transfer (ICT), and carried out the quantum-chemical calculations on the electronic structural and two-photon absorption (TPA) properties of these probes. The calculated results reveal that the fluorescent peaks of the reaction products with Hg 2+ display significant red-shifts compared with these corresponding Hg 2+ probes, demonstrating that these two-photon Hg 2+ probe molecules can be applied as excellent ratiometric fluorescent bio-imaging reagents. More importantly, some designed molecules possess large δ max values (1000–3100 GM) in the near-infrared region (650–1100 nm), which can be viewed as more promising candidates for detecting Hg 2+ in the vivo biological system. Furthermore, we hope the investigations can provide a theoretical basis for developing novel two-photon fluorescent Hg 2+ probes in the biological system.
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