A High-Level Investigation of the Energetics and Kinetics of Cyano Radical Reactions

Highly accurate quantum chemical methods may be utilized to characterize small molecule reactions with accuracy rivaling experiment. This type of study may provide understanding of reactions that are difficult to investigate via experimental methods, thus providing guidance to experiment. The first project in this dissertation investigates a variety of hydrogen abstractions by the cyano radical with a large set of different hydrogen donors. It concludes that the methodology developed for this study has excellent agreement with experiment, and it may be used for future studies of hydrogen abstractions, particularly with larger hydrogen donors. The second project in this dissertation builds on the first as it investigates hydrogen abstractions by the cyano radical of slightly larger hydrogen donors. It shows that a similar methodology provides results that may be relied upon to guide future studies of these same reactions. The final chapter of this dissertation provides a summary of the overall findings of this study.