The Chronicles of Transition Metal Chemistry: The Theory, The Computation and The Catalyst

Understanding the fundamental mechanistic steps of transition metal catalyzed reactions is crucial for the advancement of organometallic chemistry. Theoretical chemistry techniques are central to the investigations of the electronic structure of these complexes where experimental abilities are limited. Theoretical explorations of a copper catalyzed azide alkyne, a silver initiated fluorination and an electrophilic bromination allowed for the realization that a tool to quantitatively analyze the bonding present in many transition metal complexes did not exist. A tool to analyze multi-center bonding interactions was developed using perturbational molecular orbital theory, and will be applied to the systems studied.