Description 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.
Audience
For researchers and graduate students in the field of chemical reactivity
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 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 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 SN2 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.).
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