Theoretical and Computational Aspects of Magnetic Organic Molecules

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.

Contents:

• Introduction to Magnetism
• Organic Molecules, Radicals, and Spin States
• Theoretical Methodologies
• Molecular Orbital Description of Magnetic Organic Systems
• Qualitative Methods for Predicting Molecular Spin States
• Quantum Chemical Calculations: Structural Trends
• Strongly Coupled Magnetic Molecules
• Photomagnetic Effects
• Transition Metal Complexes
• Computational Studies of Inorganic Clusters and Solid Systems
• A Look Ahead

Readership: Theoretical and computational chemists, synthetic organic chemists, condensed matter physicists, material scientists and engineers. Material scientists and engineers looking to enter a new field of application. Graduate students, post doctoral fellows, and faculty members in chemistry, physics, materials science and a variety of engineering specialties.
Key Features:

• The literature on magnetic organic molecules and materials is scattered owing to the many distinct fields that are involved in the study. Reviews are likewise specialized and disperse. This book unites the diverse insights of many of these fields in one accessible survey
• Current available books on magnetic materials are generally dated, and emphasize systems derived from metal complexes rather than organic molecules with high spin
• This book not only presents the fundamental theory of magnetic molecules but also develops simple rules to guide predictions and design of new molecules and materials
• The author has been a pioneer in the computational modeling of high-spin organic systems for almost 20 years