Computational Studies on Quinoline Based Metal Chemosensors

Abstract

The design and synthesis of sensors that selectively sense metal ions have a very important place in biological and environmental processes. Fluorescence sensor is one of the most important chemical sensors and is a powerful tool for imaging target molecules and ions in living organisms. Because it has high sensitivity and simultaneous imaging. Although there are many metal sensors available commercially, chemists are still designing sensors that are simpler, easier to synthesize, higher in sensitivity, selectivity and reliability to meet their needs. Hydroxy quinolines are used as fluorophore in metal chemosensors. 8-Hydroxyquinoline (8-HQ), an important fluorophore, exhibits poor fluorescence due to intramolecular proton transfer from oxygen to nitrogen (ESIPT-excited state intramolecular proton transfer). But they show bright fluorescence and photostability after they are attached to metal ions. Thus, the 8-HQ framework is commonly used to construct fluorescence sensors for many important metal ions. However, since the 8-HQ molecule has poor binding selectivity to many metal ions, chemosensors are designed by combining the appropriate binding units (ionophores). Computational calculations of the designed chemosensors have beenperfomed to determine the 3D geometries of the structures, to calculate the spectroscopic properties and to elucidate the mechanism of metal bonding. Calculations will be performed using the Density Functional Theory, the B3LYP hybrid function and the basic set of 6-311++(d,p). © 2024, ISRES Publishing. All rights reserved.