Two novel rhodamine-based fluorescent probes for the rapid and sensitive detection of Fe3+: Experimental and DFT calculations.

Abstract Fe3+ ions play an important role in both biological and environmental field. In this work, two novel rhodamine-based colorimetric and fluorescent probes (RBA2 and RBA3) were designed and synthesized for the efficient detection of Fe3+. Upon the addition of Fe3+, the fluorescence intensity of RBA2 and RBA3 enhanced 108-fold and 222-fold, respectively. RBA2 and RBA3 exhibited a low detection limit which could achieve 12.8 nM and 11.0 nM. In addition, the binding modes of RBA2 and RBA3 with Fe3+ were proved to be 1:1 stoichiometry in the complexes by Job's plot, ESI-MS and 1H NMR results. The complexing ability of RBA3 with Fe3+ excessed to that of RBA2 that was determined by the binding association constants, and highly consistent with DFT calculations results. Furthermore, RBA2 and RBA3 were further utilized to detect Fe3+ in living cells and real water samples, indicating their promising prospects in biological and environmental field. Graphical Abstract Unlabelled Image Highlights • Two novel rhodamine-based fluorescent probes for naked eye detection of Fe3+ were synthesized and characterized. • The binding modes of RBA2 and RBA3 with Fe3+ were proved to be 1:1 stoichiometry by Job's plot, ESI-MS and 1H NMR results. • The binding abilities of RBA2 and RBA3 with Fe3+ were investigated, consisting with DFT calculations. • These two probes can be used in three water samples and the living systems. [ABSTRACT FROM AUTHOR]