Fluorescent Mechanism of a Highly Selective Probe for Copper(II) Detection: A Theoretical Study.

ABSTRACT: A highly selective probe for copper(II) detection based on the dansyl group was theoretically studied by means of (time-dependent) density functional theory. The calculated results indicated that the oscillator strength of the fluorescent process for the probe molecule is considerably large, but the counterpart of its copper(II) complex is nearly zero; therefore, the predicted radiative rate k_r of the probe is several orders of magnitude larger than that of its complex; however, the predicted internal conversion rate k_ic of both the probe and its complex is of the same order of magnitude. In addition, the simulated intersystem crossing rate k_isc of the complex is much greater than that of the probe due to the effect of heavy atom from t

SUBMITTER: Li H 

PROVIDER: S-EPMC10193560 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature