A Single Organic Fluorescent Probe for the Discrimination of Dual Spontaneous ROS in Living Organisms: Theoretical Approach

Single-organic-molecule fluorescent probes with double-lock or even multi-lock response modes have attracted the attention of a wide range of researchers. The number of corresponding reports has rapidly increased in recent years. The effective application of the multi-lock response mode single-molecule fluorescent probe has improved the comprehensive understanding of the related targets’ functions or influences in pathologic processes. Building a highly efficient functional single-molecule fluorescent probe would benefit the diagnosis and treatment of corresponding diseases. Here, we conducted a theoretical analysis of the synthesizing and sensing mechanism of this kind of functional single-molecule fluorescent probe, thereby guiding the design and building of new efficient probes. In this work, we discuss in detail the electronic structure, electron excitation, and fluorescent character of a recently developed single-molecule fluorescent probe, which could achieve the discrimination and profiling of spontaneous reactive oxygen species (ROS, •OH, and HClO) simultaneously. The theoretical results provide insights that will help develop new tools for fluorescent diagnosis in biological and medical fields.