A novel Zn(II) probe for dual-mode discernment of malonate/pyrophosphate/oxalate and programmable bioimaging in HeLa cells.

The study successfully synthesized a novel dual-mode probe, Zn(NBD-BPHA)I2, capable of both fluorescent and photothermal detection. Single-crystal X-ray diffraction analysis revealed that Zn(NBD-BPHA)I2 adopts a distorted square pyramidal geometry. The probe exhibits highly selective turn-on fluorescence responses toward malonate, pyrophosphate, and oxalate, with detection limits as low as 6.98 nM, 7.93 nM, and 9.04 nM, respectively. Notably, the binding affinity for the three analytes follows a concentration-dependent trend. Furthermore, photothermal detection revealed significant differences in temperature elevation among the three analytes, reaching a maximum increase of 55.91 °C. The proposed detection strategy which integrates first principles calculations, time-resolved fluorescence decay measurements, and a path-dependent Boolean gate, offers an innovative approach for achieving programmable fluorescence responses of the three analytes both in solutions and in HeLa cell imaging.