Skip to main content

Design, Synthesis and Computational Analysis of Novel Optical Chemical pH Sensing Benzazole Derivatives (BenzpHSens)

Principal investigator

Category
Projekti Hrvatske zaklade za znanost
Project code
IP-2020-02-8090
Finance value
970.000
HRK
Start date
Feb 1st 2021
End date
Jan 31st 2025
Status
Active

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.

Other associates

Prof. Marijana Hranjec, Faculty of Chemical Engineering and Technology, University of Zagreb

Dr. Tana Tandarić, Ruđer Bošković Institute, Zagreb

Lucija Hok, Ruđer Bošković Institute, Zagreb

Ida Boček, Faculty of Chemical Engineering and Technology, University of Zagreb

This site uses cookies.

Some of these cookies are essential, while others help us improve your experience by providing insights into how the site is being used.

For more detailed information on the cookies we use, please check our Privacy Policy.

  • Necessary cookies enable core functionality. The website cannot function properly without these cookies, and can only be disabled by changing your browser preferences.