Computational and Experimental Study of Molecular Transformation Routes in BHT-Quinone, Para-Benzoquinone, PAN, and PAN2

This project focuses on the combined quantum computational and experimental investigation of molecular transformation routes in antioxidant systems, specifically BHT-quinone, para-benzoquinone, PAN, and PAN2. These compounds are critical intermediates in the degradation of antioxidants commonly used in lubricants, polymers, and other organic systems exposed to oxidative stress. The study integrates quantum-chemical modeling, including density functional theory (DFT) and multiconfigurational approaches, with Raman and UV-Vis spectroscopy to establish transformation pathways and spectral fingerprints of the molecules and their degraded forms. The experimental component will provide reference spectra under controlled conditions, while the computational analysis will predict electronic structure changes, vibrational characteristics, and thermodynamic stability of products. By combining both approaches, the project will generate a detailed molecular-level understanding of antioxidant degradation, enabling predictive models for monitoring material stability.

The results have direct industrial relevance for sectors where lubricant lifetime, polymer durability, and oxidative resistance are crucial, such as aerospace, automotive, and energy. The project will also serve as a platform for training students in interdisciplinary physical methods, spanning spectroscopy, computational quantum chemistry, and materials diagnostics. This research contributes to both fundamental science, by clarifying molecular transformation routes and practical applications, by informing the design of sensors and monitoring systems for oxidative degradation.

Faculty Supervisor:

Ronald Miller

Student:

Partner:

Ivan Franko National University of Lviv

Discipline:

Physics

Sector:

Environmental Science and Technology; Quantum Science; Oil and Gas

University:

Carleton University

Program: