Date of Award
Chemistry and Biochemistry
AFM, DFT, DTA, FM, magnetism, susceptibility
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The realization that organic radicals have the ability to exhibit magnetic order has captured the attention of many researchers, since the discovery of ferromagnetism in a N/O based radical in 1991. The goal is to better understand the electron-electron interactions at the molecular level between radicals in the solid state. Such data allows an improved understanding of the structure-property relationships in order to assist in the future design, ultimately leading to organic magnets with higher ordering temperatures. DFT studies are used on a series of dithiazolyl (DTA) radicals which are divided into a series of chapters. Chapter 2 focuses on the DFT calculations of π–stacked DTA radicals. Chapter 3 focuses on the DFT calculations on the herringbone DTA radicals. Chapter 4 views different translation geometries from a theoretical view point. The outcome is to be able to probe the magnetic exchange pathways in order to evaluate requirements for bulk magnetic order which is critical to a fundamental understanding of bulk magnetic response.
Mroz, Natalia, "Modelling Magnetic Properties and Exchange Interactions in Various DTA Derivatives Using DFT" (2016). Electronic Theses and Dissertations. 5656.