Frontier orbitals and reaction paths : selected papers of Kenichi Fukui / editors, Kenichi Fukui, Hiroshi Fujimoto.

Includes bibliographical references.

Print version record.

""CONTENTS""; ""PREFACE""; ""Acknowledgements""; ""Introductory Remarks to the Frontier Orbital Theory""; ""1. Ways of Presenting Molecular Orbitals""; ""1-1. A Simple Example -- π 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 Interactions2-7. 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 POSTULATES3. 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""

This book is a collection of selected papers on the Frontier Orbital Theory by Nobel prizewinner Kenichi Fukui (Chemistry 1981), with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.

English.

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