Theoretical Aspects of Chemical Reactivity

Volume 19
Erscheinungsjahr 2006
ISBN: 978-0-444-52719-6
Verlag: Elsevier Science

Buch, Englisch, 330 Seiten, Format (B × H): 165 mm x 244 mm, Gewicht: 953 g

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.

Zielgruppe

For researchers and graduate students in the field of chemical reactivity

Autoren/Hrsg.

Weitere Mitwirkende

Toro-Labbe, Alejandro

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Pharmazeutische Chemie, Medizinische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Toxikologie, Gefahrstoffe, Sicherheit in der Chemie
• Wirtschaftswissenschaften Betriebswirtschaft Bereichsspezifisches Management Produktionsmanagement, Qualitätskontrolle
• Naturwissenschaften Chemie Chemie Allgemein Chemische Labormethoden, Stöchiometrie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

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 &Dgr;f(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 13. Chemical Reactivity Dynamics in Ground and Excited Electronic States.
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.