Heterodinuclear and homodinuclear metal complexes with a direct metal-metal interaction offer the potential for unique catalysis due to cooperativity effects that impact reaction mechanisms, reactivity, and selectivity. Quantum-chemical density functional theory (DFT) calculations can directly examine the origin of dinuclear reactivity and selectivity effects. Chapter 1 provides a short overview of heterodinuclear and homodinuclear catalysts that have been experimentally and computationally examined. Chapter 2 reports our study using DFT methods to understand the mechanism and reactivity of a heterodinuclear Co-Zr catalyst with phosphinoamide ligands that catalyzes a Kumada coupling between alkyl halides and alkyl Grignards. Chapter 3 reports DFT calculations that determine the mechanism for homodinuclear Ni-Ni promoted intramolecular vinylidene"“alkene cyclization.
College and Department
Physical and Mathematical Sciences; Chemistry and Biochemistry
BYU ScholarsArchive Citation
Coombs III, James Curtis, "Computational Studies of Dinuclear Catalytic Reaction Mechanisms" (2022). Theses and Dissertations. 9787.
catalysis, dinuclear, density functional theory