Theoretical Aspects of Chemical Reactivity

Abstract

Chapter 1. Chemical Reactivity and the Shape Function. Chapter 2. Density Functional Theory Models of Reactivity Based on an Energetic Criterion. Chapter 3. The Breakdown of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations. Chapter 4. Classification of Control Space Parameters for Topological Studies of Reactivity and Chemical Reactions. Chapter 5. Understanding and Using the Electron Localization Function (ELF). Chapter 6. Electronic Structure and Reactivity in Double of Rydberg Anions: Characterization of a Novel Kind of Electron Pair. Chapter 7. Using the Reactivity-Selectivity Descriptor &Dgrf(r) in Organic Chemistry. Chapter 8. The Average Local Ionization Energy: Concepts and Applications. Chapter 9. The Electrophilicity Index in Organic Chemistry. Chapter 10. Electronic Structure and Reactivity of Aromatic Metal Clusters. Chapter 11. Small Gold Clusters Form Nonconventional Hydrogen Bonds X-H...Au: Gold-Water Clusters as Example. Chapter 12. Theoretical Design of Electronically Stabilized Molecules Containing Planar Tetracoordinate Carbons. Chapter 14. Quantum Chemical Topology and Reactivity: A Comparative Static and Dynamic Study on a SN2 Reaction. Chapter 15. 1,4-Dihydropyridine Calcium Channel Blockers with Electronic Descriptors Produced by Quantum Chemical Topology.