Theoretical Aspects of Chemical Reactivity

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• Publisher: Elsevier Science
• Year: 2006
• Topic: Technology & Engineering
• eBook ISBN:
  9780080466781
• Subtopic: Chemistry
• Index: Chemistry

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.* Written by specialists in the field of chemical reactivity* An authoritative overview of the research and progress * An essential reference material for students

Table of contents

• Front Cover
• Title Page
• Copyright Page
• Table of Contents
• Preface
• 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
• Chapter 6 Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pair
• Chapter 7 Using the reactivity–selectivity descriptor Δf(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 A quantitative structure–activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by...
• Index