Theoretical Aspects of Chemical Reactivity

Edited by

  • Alejandro Toro-Labbe, Laboratorio de Quimica Teorica Computacional, Facultad de Quimica, Pontificia Universidad Catoli, Avenida Vicuna Mackenna, Macul, Santiago, Chile

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.
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For researchers and graduate students in the field of chemical reactivity


Book information

  • Published: November 2006
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-52719-6

Table of Contents

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 Hardnessand Minimum Polarizability Principles for NontotallySymmetric 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 ElectronLocalization 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 ofAromatic Metal Clusters (P. Gonzáalez et al.).
Chapter 11. Small Gold Clusters Form NonconventionalHydrogen 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 SN2 Reaction (Laurent Joubert et al.).
Chapter 15. 1,4-Dihydropyridine Calcium ChannelBlockers with Electronic Descriptors Produced byQuantum Chemical Topology (U.A. Chaudry et al.).