Quantum Chemical Approach for Organic Ferromagnetic Material Design

  • Yuriko Aoki
  • Yuuichi Orimoto
  • Akira Imamura

Part of the SpringerBriefs in Molecular Science book series (BRIEFSMOLECULAR)

Also part of the SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters book sub series (BRIEFSMAGNET)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 1-30
  3. Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 61-99
  4. Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 101-120
  5. Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 121-135
  6. Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 137-138

About this book


This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Hückel to ab initio levels of theory. Most of the content describes the authors’ approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.
This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.


Organic Ferromagnetic Material Organic Magnets Molecule-based Magnets Organic Magnetic Materials Organic Ferromagnets Organic Radical Magnets Through-bond Interaction Non-bonding Molecular Orbital Diagram Non-bonding Molecular Orbital Theory Ab Initio Molecular Orbital Methods Quantum Chemistry

Authors and affiliations

  • Yuriko Aoki
    • 1
  • Yuuichi Orimoto
    • 2
  • Akira Imamura
    • 3
  1. 1.Department of Energy and Material SciencesKyushu University Faculty of Engineering SciencesKasugaJapan
  2. 2.Faculty of Engineering Sciences Department of Material SciencesKyushu UniversityKasugaJapan
  3. 3.Faculty of EngineeringHiroshima Kokusai Gakuin UniversityHiroshimaJapan

Bibliographic information

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