This project aims to elucidate the reaction mechanisms and catalytic pathways of iridium complexes using density functional theory (DFT). Iridium complexes are pivotal in homogeneous catalysis, photoredox reactions, and organic electronics, yet their short-lived intermediates and transition states remain challenging to isolate experimentally. Using the VeloxChem quantum chemistry software package, we will perform geometry optimizations, frequency analyses, and transition state searches. The resulting molecular insights will establish clear structure-property relationships, enabling the rational design of more efficient and selective iridium-based catalysts.