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World Scientific Series in 20th Century Chemistry - Vol. 7
FRONTIER ORBITALS AND REACTION PATHS
Selected Papers of Kenichi Fukui
edited by Kenichi Fukui (Institute for Fundamental Chemistry) & Hiroshi Fujimoto (Kyoto University)
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.
Contents:
- A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons
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Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules
- Interrelations of Quantum-Mechanical Quantities Concerning Chemical Reactivity of Conjugated Molecules
- An MO-Theoretical Illumination for the Principle of Stereoselection
- Sigma-Pi Interaction Accompanied by Stereoselection
- An Orbital Interaction Rationale for the Role of Catalysts
- A Formulation of the Reaction Coordinate
- The Charge and Spin Transfers in Chemical Reaction Paths
- Variational Principles in a Chemical Reaction
- Interaction Frontier Orbitals
- A Coupled Fragment Molecular Orbital Method for Interacting Systems
- and other papers
Readership: Theoretical and physical chemists.
| 564pp |
Pub. date: Nov 1997 |
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