Imperial College Press Theoretical and Computational Aspects of Magnetic Organic Molecules

From the Back Cover Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets. Product Description Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets. Review "Theoretical and Computational Aspects of Magnetic Organic Molecules provides an authoritative review of this area of chemistry. It is clearly written and easy to read, but it does assume that the reader already has a good background in theoretical and computational chemistry."-- Professor Weston Thatcher Borden, University of North Texas"The new text by Datta, Trindle, and Illas regarding magnetic materials composed of light elements is a unique resource for design of paramagnetic organic materials. A review of experimental techniques and computational methods related to magnetic materials is given along with illustrative spin-density diagrams showing the spin alternation rule, which can guide synthesis of high-spin organic materials. A potential application of these discussions is the design of polymeric materials with transition metals and lanthanides and linking ligands that support delocalized spin density which could provide magnetic coupling between the high spin metal ions. In such research this text should be a valuable source of ideas in the search for light weight magnetic materials." --"Don Shillady, Emeritus Professor of Chemistry, Virginia Commonwealth University"