Theoretical and computational aspects of magnetic organic molecules / Sambhu N Datta, Indian Institute of Technology, Bombay, India, Carl O. Trindle, University of Virginia, USA, Francesc Illas, Universitat de Barcelona, Spain.

Format:

• Book

Author/Creator:

• Datta, Sambhu N., author.
• Trindle, Carl, author.
• Illas, Francesc, author.

Language:

English

Subjects (All):

• Magnetochemistry.
• Molecular orbitals.
• Molecules--Magnetic properties.
• Molecules.

Physical Description:

x, 335 pages : illustrations (some color) ; 24 cm

Place of Publication:

London ; Hackensack, NJ : Imperial College Press, [2014]

Summary:

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 the 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 the design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets. Book jacket.

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.

Notes:

Includes bibliographical references (pages 327-328) and index.

ISBN:

• 1908977213
• 9781908977212

OCLC:

820119924

Publisher Number:

99958583269