Modelling Magnetic Properties and Exchange Interactions in Various DTA Derivatives Using DFT

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 pi--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.