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Quantum Chemical Approach for Organic Ferromagnetic Material Design

  • Book
  • © 2017

Overview

Authors:
  1. Yuriko Aoki

    1. Department of Energy and Material Sciences, Kyushu University Faculty of Engineering Sciences, Kasuga, Japan

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  2. Yuuichi Orimoto

    1. Faculty of Engineering Sciences Department of Material Sciences, Kyushu University, Kasuga, Japan

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    You can also search for this author in PubMed   Google Scholar

  3. Akira Imamura

    1. Faculty of Engineering, Hiroshima Kokusai Gakuin University, Hiroshima, Japan

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  • Offers a concise overview of the organic magnetic materials design using quantum chemistry methods
  • Supports further exploration through a comprehensive bibliography for each chapter
  • Written by leading experts in the field

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

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

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Table of contents (6 chapters)

  1. Front Matter

    Pages i-xvi
    Download chapter PDF

  2. Survey of Organic Magnetism

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 1-30

  3. Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 31-59

  4. Simple High-Spin Index L ij for Ferromagnetic Organic Molecules

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 61-99

  5. Through-Space/Bond Interaction Analysis of Ferromagnetic Interactions

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 101-120

  6. O(N) Ab Initio Open-Shell MMELG-PCM Method and Its Application to Radical Polymers

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 121-135

  7. Conclusions and Future Prospects

    • Yuriko Aoki, Yuuichi Orimoto, Akira Imamura
    Pages 137-138
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Keywords

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.

Authors and Affiliations

  • Department of Energy and Material Sciences, Kyushu University Faculty of Engineering Sciences, Kasuga, Japan

    Yuriko Aoki

  • Faculty of Engineering Sciences Department of Material Sciences, Kyushu University, Kasuga, Japan

    Yuuichi Orimoto

  • Faculty of Engineering, Hiroshima Kokusai Gakuin University, Hiroshima, Japan

    Akira Imamura

About the authors

Yuriko Aoki is a Professor at the Department of Energy and Material Sciences, Kyushu University (Japan). She is also a guest professor at the South China Normal University, Guangzhou, China. Prof. Aoki published more than 140 scientific articles in peer-reviewed journals and contributed to several books. Her current research focuses on the application of highly accurate order-N computational method for gigantic systems and on the material design for nano-bio systems.


Yuuichi Orimoto is working as an Assistant Professor at the Green Asia education center, Kyushu University (Japan), after several postdoctoral stages and defending his PhD in Chemistry at Hiroshima University in 2003. 


Akira Imamura was born in 1934, Shiga Prefecture, Japan. After his retirement as Professor of Physical Chemistry from Hiroshima University, he was involved in educational and administrational issues at Hiroshima Kokusai Gakuin University. Professor Imamura has been a pioneering researcher in the development and application of quantum mechanical methods for large systems. Initially, he developed semiempirical methods for analysis of organic molecule and large bio-systems and extended them in collaboration with other scientists, especially in molecular biophysics field.


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