Design, Synthesis and Computational Analysis of Novel Optical Chemical pH Sensing Benzazole Derivatives
This project brings together an interdisciplinary team of researchers with the aim to develop several classes of benzazole-based organic fluorophores, and evaluate their suitability as advanced materials for the sensing of pH in different solutions. Through a synergy in synthetic, spectroscopic and computational techniques, we plan to focus our investigations on designing molecules with desirable analytical and chemical features, utilizing their fluorescent and individual functional properties. Experimental work will involve traditional strategies for the synthesis of diverse benzimidazole, benzothiazole, imidazo[4,5-b]pyridine, and imino-coumarin derivatives, which will be characterized in solution relative to pH and environment modifications. All phases of the experimental work will be supported by computations to aid in the interpretation of results. These will include calculating the conformational, tautomeric and pKa properties, and modeling changes in the electronic spectra induced upon the chemical change in the environment employing a range of quantum-chemical calculations and molecular dynamics simulations. In addition, computational modeling will be extended by considering differently substituted derivatives of the prepared heterocycles in order to fine-tune the desired properties, thus helping in the guided selection of future experimental directions. Overall, the presented research is intended to pose the gathered team for the advancements in the field of advanced materials with the significant promise of a wide range of industrial applications – from biomedicine to environmental sciences.