Metal

Quantum mechanics

Density functional theory

Molecule

Metal ions in aqueous solution

Inorganic chemistry

Stereochemistry

Physical chemistry

Physics

Organic chemistry

Stoichiometry

Fluorescence

Computational chemistry

Chemistry

Benzothiazole

Moiety

ACS Omega

Metal ions play a very important role in environmental as well as biological fields. The detection of specific metal ions at a minute level caught much attention, and hence, several probes are available in the literature. Even though benzothiazole-based molecules have a special place in the medicinal field, only very few chemosensors are reported based on this moiety. The current work describes the design and synthesis of the benzothiazole-based chemosensor for a highly selective and sensitive detection of biologically important metal ions such as Zn2+, Cu2+, and Ni2+. The sensing studies of compound-1 showed a ratiometric as well as colorimetric response toward Zn2+, Cu2+, and Ni2+ ions and color changes from colorless to yellow and is found to be insensitive toward various metal ions (Cd2+, Cr3+, Mn2+, Pb2+, Ba2+, Al3+, Ca2+, Fe2+, Fe3+, Mg2+, K+, and Na+). Further, compound-1 exhibited ratiometric as well as turn-on-enhanced fluorescence response toward Zn2+ ions and turn off response for Cu2+ and Ni2+ ions. The Job plots revealed that the binding stoichiometry of compound-1 and metal ions is 2:1. The detection limits were found to be 0.25 ppm for Zn2+, while it was 0.30 ppm and 0.34 ppm for Ni2+ and Cu2+, respectively. In addition, density functional theory results strongly support the colorimetric response of metals, and the reversibility studies suggested that compound-1 can be used as a powerful chemosensor for the detection of Zn2+, Cu2+, and Ni2+ ions. The bioimaging data illustrated that compound-1 is a very effective ratiometric sensor for Zn2+ ions in live cells.

Novel Benzothiazole-Based Highly Selective Ratiometric Fluorescent Turn-On Sensors for Zn2+and Colorimetric Chemosensors for Zn2+, Cu2+, and Ni2+Ions