* Written by specialists in the field of chemical reactivity
* An authoritative overview of the research and progress
* An essential reference material for students
Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity.
For researchers and graduate students in the field of chemical reactivity
Theoretical Aspects of Chemical Reactivity, 1st Edition
Chapter 1. Chemical Reactivity and the Shape Function (P. Geerlings et al
Chapter 2. Density Functional Theory Models of Reactivity Based on an Energetic Criterion (A. Cedillo).
Chapter 3. The Breakdown of the Maximum Hardness
and Minimum Polarizability Principles for Nontotally
Symmetric Vibrations (M. Torrent-Sucarrant et al
Chapter 4. Classification of Control Space Parameters for Topological Studies of Reactivity and Chemical Reactions (B. Silvi et al
Chapter 5. Understanding and Using the Electron
Localization Function (ELF) (P. Fuentealba et al
Chapter 6. Electronic Structure and Reactivity in Double of Rydberg Anions: Characterization of a Novel Kind of Electron Pair (J. Melin et al
Chapter 7. Using the Reactivity-Selectivity Descriptor &Dgrp;f(r)
in Organic Chemistry (C. Morell et al
Chapter 8. The Average Local Ionization Energy:
Concepts and Applications (P. Politzer, J.S. Murray).
Chapter 9. The Electrophilicity Index in Organic Chemistry (P. Pérez et al
Chapter 10. Electronic Structure and Reactivity of
Aromatic Metal Clusters (P. Gonzáalez et al
Chapter 11. Small Gold Clusters Form Nonconventional
Hydrogen Bonds X-H-Au: Gold-Water Clusters as Example (E.S. Kryachko, F. Remacle).
Chapter 12. Theoretical Design of Electronically Stabilized Molecules Containing Planar Tetracoordinate Carbons (A. Vela et al
Chapter 13. Chemical Reactivity Dynamics in Ground and Excited Electronic States (P.K. Chattaraj, U. Sarkar).
Chapter 14. Quantum Chemical Topology and Reactivity: A Comparative Static and Dynamic Study on a SN
2 Reaction (Laurent Joubert et al
Chapter 15. 1,4-Dihydropyridine Calcium Channel
Blockers with Electronic Descriptors Produced by
Quantum Chemical Topology (U.A. Chaudry et al