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.

This textbook is the second volume in the Theoretical Chemistry and Computational Modeling series and aims to explain the theoretical basis of magnetic interactions at a level that will be useful for master students in physical, inorganic and organic chemistry. The book gives a treatment of magnetic interactions in terms of the phenomenological spin Hamiltonians that have been such powerful tools for chemistry and physics in the past half century, starting from the simple Heisenberg and Ising Hamiltonians and ending with Hamiltonians that include biquadratic, cyclic or anisotropic exchange. On the other hand, it also explains how quantum chemical methods, reaching from simple mean field methods to accurate models that include the effects of electron correlation and spin-orbit coupling, can help to understand the magnetic properties. Connecting the two perspectives is an essential aspect of the book, since it leads to a deeper understanding of the relation between physical phenomena and basic properties. It also makes clear that in many cases one can derive magnetic coupling parameters not only from experiment, but also from accurate ab initio calculations. The book starts with introducing a selection of basic concepts and tools. Throughout the book the text is interlarded with exercises, stimulating the students to not only read but also verify the assertions and perform (parts of) the derivations by themselves. In addition, each chapter ends with a number of problems that can be used to check whether the material has been understood.

One of the most interesting fields of mathematically oriented chemical research is the so-called computer-assisted organic synthesis design. These lecture notes elaborate the mathematical model of organic chemistry, which offers formal concepts for unambiguous description of computer algorithms for organic synthesis design including retrosynthesis and reaction mechanisms. All definitions and theorems are supplemented by many illustrative examples. The model is closely related to the course of thinking of organic chemists. These notes will be useful for all theoretically oriented organic chemists who are interested in mathematical modelling of organic chemistry and computer-assisted organic synthesis design.

Traditionally, magnetic materials have been metals or, if inorganic compounds such as oxides, of continuous lattice type. However, in recent years chemists have synthesized increasing numbers of crystalline solids based on molecular building blocks in the form of coordination and organometallic complexes or purely organic molecules, which exhibit spontaneous magnetization. In striking contrast to conventional magnets, these materials are made from solutions close to room temperature rather than by metallurgical or ceramic methods. This book, which originates from contributions to a Discussion Meeting of The Royal Society of London, brings together many of the leading international practitioners in the field, who survey their own recent work and place it in the context of the wider fields of magnetism and supramolecular chemistry. All aspects of molecular-based magnets are addressed, including synthesis, structure-property relations and physical properties. Contents include details of the characterization of the first purely organic ferromagnet, the synthesis of high coercivity materials and a unique description of new materials with Curie temperatures well above ambient. A coherent survey of this rapidly developing field for the more general reader, Metal-Organic and Organic Molecular Magnets will also be welcomed by researchers and lecturers in materials science and inorganic or solid state chemistry.

Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.

Magnetic phenomena and materials are everywhere. Our understanding of magnetic behavior, once thought to be mature, has enjoyed new impetus from contributions ranging from molecular chemistry, materials chemistry and sciences to solid state physics. New phenomena are explored that open promising perspectives for commercial applications in future - carrying out chemical reactions in magnetic fields is just one of those. The spectrum spans molecule-based - organic, (bio)inorganic, and hybrid - compounds, metallic materials as well as their oxides forming thin films, nanoparticles, wires etc. Reflecting contemporary knowledge, this open series of volumes provides a much-needed comprehensive overview of this growing interdisciplinary field. Topical reviews written by foremost scientists explain the trends and latest advances in a clear and detailed way. By maintaining the balance between theory and experiment, the book provides a guide for both advanced students and specialists to this research area. It will help evaluate their own experimental observations and serve as a basis for the design of new magnetic materials. A unique reference work, indispensable for everyone concerned with the phenomena of magnetism!