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Frontier orbitals and reaction paths : selected papers of Kenichi Fukui

Author: Ken'ichi Fukui; Hiroshi Fujimoto
Publisher: Singapore ; River Edge, N.J. : World Scientific, 1997.
Series: World Scientific series in 20th century chemistry, vol. 7.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:

A collection of selected papers on the Frontier Orbital Theory, with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the  Read more...

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Genre/Form: Electronic books
Additional Physical Format: Print version:
Fukui, Kenʼichi, 1918-1998.
Frontier orbitals and reaction paths.
Singapore ; River Edge, N.J. : World Scientific, 1997
(DLC) 97036333
(OCoLC)37499933
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Ken'ichi Fukui; Hiroshi Fujimoto
ISBN: 9789812795847 9812795847
OCLC Number: 827945034
Description: 1 online resource (xvii, 543 pages) : illustrations.
Contents: ""CONTENTS""; ""PREFACE""; ""Acknowledgements""; ""Introductory Remarks to the Frontier Orbital Theory""; ""1. Ways of Presenting Molecular Orbitals""; ""1-1. A Simple Example --
Ï€ MO's of Ethylene""; ""1-2. In -Phase and Out-of-Phase Overlap between AO's""; ""1-3. Bonding and Antibonding MO's""; ""1-4. Another Example --
π MO' s of Butadiene""; ""1-5. A Molecule and Fragments""; ""2. Frontier Orbital Interactions""; ""2-1. Orbital Interactions""; ""2-2. Electron Delocalization""; ""2-3. Overlap Repulsion""; ""2-4. Frontier Orbitals""; ""2-5. Single- and Multi-Centered Reactions"" ""2-6. Numerical Analyses of Interactions""""2-7. Electron Configurations""; ""2-8. Formation and Breaking of Chemical Bonds""; ""Part I The Concept and Formulation""; ""A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons""; ""INTRODUCTION""; ""CALCULATION OF ELECTRON DENSITY""; ""COMPARISON WITH EXPERIMENT""; ""THEORETICAL DISCUSSION""; ""ACKNOWLEDGMENTS""; ""APPENDIX. SYMMETRY GROUP AND MODES OF REDUCTION OF SECULAR EQUATIONS ""; ""Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules""; ""1. INTRODUCTION"" ""2. FUNDAMENTAL POSTULATES""""3. ELECTROPHILIC SUBSTITUTION""; ""Substitution in Heterocyclic Compounds""; ""Nuclear Substitution in Benzene Derivatives""; ""Substitution in Substituted Condensed Aromatics""; ""4. NUCLEOPHILIC SUBSTITUTION""; ""5. RADICAL SUBSTITUTION""; ""6. ADDITION""; ""Interrelations of Quantum-Mechanical Quantities Concerning Chemical Reactivity of Conjugated Molecules""; ""INTRODUCTION""; ""NOTATION""; ""DEFINITIONS OF REACTIVITY QUANTITIES""; ""Hyperconjugation Energy""; ""ALTERNATANT HYDROCARBON""; ""Integral Formulas of Reactivity Quantities"" ""Correlation of πrr, Lr, Fr, Sr, and Kr(γ) """"The Relation of the Frontier Electron Density and the Other Reactivity Quantities""; ""The Mathematical Relation between Perturbation and Nonperturbation Treatments""; ""The Relation between Dewar's Localization Energy and Other Quantities ""; ""The Classification of Reactivity Quantities""; ""HETERO-ALTERNANT MOLECULE""; ""DISCUSSION""; ""ACKNOWLEDGMENTS""; ""MO-Theoretical Approach to the Mechanism of Charge Transfer in the Process of Aromatic Substitutions""; ""INTRODUCTION""; ""SECULAR EQUATION AND ITS ROOTS"" ""ELECTRON DENSITY AT THE PSEUDOATOM AS A FUNCTION OF h AND γ """"ELECTRON DENSITY AT THE PSEUDOATOM WITH VERY SMALL CONJUGATION""; ""I. Electrophilic Reaction""; ""II. Radical Reaction""; ""III. Nucleophilic Reaction""; ""ELECTRON DENSITY AT THE PSEUDOATOM WITH VERY LARGE CONJUGATION""; ""SOME GENERAL PROPERTIES OF qh CONTOUR DIAGRAM IN AN ALTERNANT HYDROCARBON""; ""THE qh CONTOUR DIAGRAM FOR BENZENE AS AN EXAMPLE""; ""THE INTERPRETATION OF THE MECHANISM OF AROMATIC SUBSTITUTION BY (qh�h, γ) DIAGRAM ""; ""FRONTIER ELECTRON DENSITY AND SUPERDELOCALIZABILITY AS REACTIVITY INDEXES""
Series Title: World Scientific series in 20th century chemistry, vol. 7.
Responsibility: editors, Kenichi Fukui, Hiroshi Fujimoto.

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