Theoretical investigation on ratiometric two photon fluorescent probe for Zn2+ detection based on ICT mechanism
Abstract OPA (one photon absorption) TPA (two photon absorption) and fluorescence properties of a free ligand L upon coordination with Zn 2+ and the regeneration with CN were investigated in theory. According to our research, OPA spectra of ligand L show red shift binding with Zn 2+ while blue shift with CN The fluorescence spectra and TPA wavelength are shifted in the same situation as those of OPA spectra. The value of TPA cross section decreased at first, and then increased to 1813 GM for [L Zn(CN) 4 2 Intramolecular charge transfer (ICT) mechanism was investigated by natural bond orbital (NBO) analysis. It demonstrates that L is hopeful to be a good ratiometric fluorescent probe for zinc ion detection in solution, and it can regenerate after CN was introduced.