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Quantum Chemical Approach for Organic Ferromagnetic Material Design.

Author: Yuriko Aoki; Yuuichi Orimoto; Akira Imamura
Publisher: Cham : Springer International Publishing, 2016.
Series: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters.
Edition/Format:   eBook : Document : EnglishView all editions and formats
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Aoki, Yuriko.
Quantum Chemical Approach for Organic Ferromagnetic Material Design.
Cham : Springer International Publishing, ©2016
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Yuriko Aoki; Yuuichi Orimoto; Akira Imamura
ISBN: 9783319498294 3319498290
OCLC Number: 967546684
Notes: 3.3.5 Closed (0-*) Linkage: Tetraradical Model Including Methylene and Methylidyne Radical Units.
Description: 1 online resource (151 pages).
Contents: Preface; Acknowledgments; Contents; Acronyms; 1 Survey of Organic Magnetism; Abstract; 1.1 Overview; 1.1.1 Ferromagnetism; 1.1.2 Paramagnetism and Diamagnetism; 1.1.3 Effect of Temperature on Magnetism; 1.2 Why Organic Ferromagnetism?; 1.2.1 Inorganic Magnets; 1.2.2 Advantages and Potential Applications of Organic Magnets; 1.3 Development of the Disjoint and Non-disjoint Concepts in Organic Systems; 1.3.1 Alternant and Non-alternant Hydrocarbons; 1.3.2 Kekulé and Non-Kekulé Molecules; 1.4 Index for Finding High-Spin State; 1.4.1 Molecular-Orbital-Based Index. 1.4.2 Valence-Bond-Theory-Based Index1.5 Strategy for Ferromagnetism; 1.5.1 Approach to Radical Crystals; 1.5.2 Approach to Radical Polymers; 1.6 Ising Model: Theoretical Approaches to Large High-Spin Systems (I); 1.7 Quantum Chemistry Approach: Theoretical Approaches to Large High-Spin Systems (II); 1.7.1 Open-Shell Ab Initio Molecular Orbital Methods for Larger Systems; References; 2 Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules; Abstract; 2.1 Introduction; 2.2 Atomic-Orbital-Based Proof for Disjoint and Non-disjoint Hydrocarbons. 2.2.1 Hydrocarbons Disjoint (HC-AO-D)2.2.2 Non-disjoint Hydrocarbons Non-disjoint (HC-AO-N); 2.3 Molecular-Orbital-Based Proof for Disjoint and Non-disjoint Hydrocarbons; 2.3.1 Hydrocarbons Disjoint (HC-MO-D); 2.3.2 Hydrocarbons Non-disjoint (HC-MO-N); 2.4 Atomic-Orbital-Based Proof for Disjoint and Non-disjoint Heteroatom-Included Hydrocarbons; 2.4.1 Heteroatom-Included Hydrocarbon Type-I Disjoint (HHC-AO-I-D); 2.4.2 Heteroatom-Included Hydrocarbon Type-I Non-disjoint (HHC-AO-I-N); 2.4.3 Heteroatom-Included Hydrocarbon Type-II Disjoint (HHC-AO-II-D). 2.4.4 Heteroatom-Included Hydrocarbons Type-II Non-disjoint (HHC-AO-II-N)2.5 Molecular-Orbital-Based Proof for Disjoint and Non-disjoint Heteroatom-Included Hydrocarbons; 2.5.1 Heteroatom-Included Hydrocarbons Type-I Disjoint (HHC-MO-I-D); 2.5.2 Heteroatom-Included Hydrocarbons Type-I Non-disjoint (HHC-MO-I-N); 2.5.3 Heteroatom-Included Hydrocarbons Type-II Disjoint (HHC-MO-II-D); 2.5.4 Heteroatom-Included Hydrocarbons Type-II Non-disjoint (HHC-MO-II-N); References; 3 Simple High-Spin Index Lij for Ferromagnetic Organic Molecules; Abstract; 3.1 Introduction. 3.2 High-Spin Stability Index Lij (Computational Approach)3.2.1 Lij for Diradical Systems; 3.2.2 Lij for Polyradical System; 3.2.3 Alternate Explanation of Lij; 3.2.4 Effects of Electron Correlation on High-Spin Stability; 3.2.5 Comparison Between {\rm L_{ij}}^{{\rm min} } and Ab Initio MP2 Calculations; 3.3 Analytical Approach to Lij; 3.3.1 Closed and Open Non-disjoint (0-*) Linkages; 3.3.2 Closed (0-*) Linkage: Benzyl Radical Dimer (Diradical Model); 3.3.3 Closed (0-*) Linkage: Benzyl Radical Trimer (Triradical Model); 3.3.4 Closed (0-*) Linkage: Benzyl Radical Pentamer (Pentaradical Model).
Series Title: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters.

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