This poster will describe my summer NSF REU research experience where I used density functional theory (DFT) to analyze an intramolecular dinuclear naphthyridine-diimine Ni promoted cyclization of a geminal dichloro vinyl diene. This poster will showcase pathways for oxidative addition, electron transfer, ligand dissociation, migratory insertion, and other reaction steps. These pathways were modeled with several modern DFT methods, such as M06-L, B3LYP*, MN15, and wB97X-D. In all cases these DFT methods showed several viable spin states that are close in energy with spin crossover likely to occur along the reaction pathway.

Computational analysis of spin crossover during dinuclear nickel promoted cyclization

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.