Investigating The Redox Properties Of Photoredox Catalysts And Organic Compounds Through Quantum Chemistry

This dissertation explores the redox behavior of organic and organometallic systems using density functional theory (DFT), focusing on electron transfer mechanisms and structur –property relationships. The first study investigates the two-electron reduction of bianthrone isomers, revealing a potential-inverted ECE mechanism driven by isomerization and electronic destabilization. The second study examines ruthenium photoredox catalysts, showing that ligand fusion positions significantly affect redox potentials due to backbone dearomatization, while p extension has minimal impact. Together, these findings provide insight into redox tuning strategies and support the rational design of advanced catalysts and electroactive materials.