1st Edition

Chemical Reactivity Theory
A Density Functional View

ISBN 9781420065435
Published February 23, 2009 by CRC Press
616 Pages 132 B/W Illustrations

USD $250.00

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Book Description

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT.

This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource—

  • Provides authoritative accounts on aspects of the theory of chemical reactivity

  • Describes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicity

  • Introduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functions

  • Offers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbations

The book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Table of Contents

How I Came about Working on Conceptual DFT. Chemical Reactivity Concepts in Density Functional Theory. Quantum Chemistry of Bonding and Interactions. Concepts in Electron Density. Atoms and Molecules: A Momentum Space Perspective. Time-Dependent Density Functional Theory of Many-Electron Systems. Exchange-Correlation Potential of Kohn-Sham Theory; A Physical Perspective. Time-Dependent Density Functional Theory from a Bohmian Perspective. Time-Independent Theories for a Single Excited State. Spin-Polarized Density Functional Theory: Chemical Reactivity. The Hardness of Closed Systems. Fukui Function and Local Softness as Reactivity Descriptors. Electrophilicity. Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions. Atoms in Molecules and Population Analysis. Molecular Quantum Similarity. The Electrostatic Potential as a Guide to Molecular Interactive Behavior. The Fukui Function. The Shape Function. An Introduction to the Electron Localization Function, ELF. The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process. Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices. Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions. Reactivity and Polarisability Responses. External Field Effects and Chemical Reactivity. Solvent Effects and Chemical Reactivity. Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions. Aromaticity and Chemical Reactivity. Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters. Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems. Predicting Chemical Reactivity and Bioactivity of Molecules from Structure. Chemical Reactivity: Industrial Application. Electronic Structure of Confined Atoms. Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions.

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Pratim Kumar Chattaraj


…it will be a useful addition to the libraries of both experimental and theoretical practitioners of DFT methods.
—John C. Hackett, Virginia Commonwealth University, Journal of the American Chemical Society, Vol. 132 Issue 21-24, 2010