Chemical Reactivity Theory: A Density Functional View

by Chattaraj; Pratim Kumar

• ISBN13: 9781420065435
• ISBN10: 1420065432
• Edition: 1st
• Format: Hardcover
• Copyright: 2009-02-23
• Publisher: CRC Press

Summary

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 researchers augmenting the fundamental theory, as well as by those 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.

Table of Contents

Preface	p. ix
Editor	p. xi
Contributors	p. xiii
How I Came about Working in Conceptual DFT	p. 1
Chemical Reactivity Concepts in Density Functional Theory	p. 7
Quantum Chemistry of Bonding and Interactions	p. 23
Concepts in Electron Density	p. 39
Atoms and Molecules: A Momentum Space Perspective	p. 55
Time-Dependent Density Functional Theory of Many-Electron Systems	p. 71
Exchange-Correlation Potential of Kohn-Sham Theory: A Physical Perspective	p. 83
Time-Dependent Density Functional Theory from a Bohmian Perspective	p. 105
Time-Independent Theories for a Single Excited State	p. 121
Spin-Polarized Density Functional Theory: Chemical Reactvity	p. 137
Hardness of Closed Systems	p. 155
Fukui Function and Local Softness as Reactivity Descriptors	p. 163
Electrophilicity	p. 179
Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M=Ti, Zr) in C-C Coupling and Decoupling Reactions	p. 193
Atoms in Molecules and Population Analysis	p. 215
Molecular Quantum Similarity	p. 229
The Electrostatic Potential as a Guide to Molecular Interactive Behavior	p. 243
Fukui Function	p. 255
Shape Function	p. 269
An Introduction to the Electron Localization Function	p. 281
Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes	p. 293
Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices	p. 303
Variation of Local Reactivity during Molecular Vibrations, International Rotations, and Chemical Reactions	p. 323
Reactivity and Polarizability Responses	p. 331
External Field Effects and Chemical Reactivity	p. 363
Solvent Effect and Chemical Reactivity	p. 379
Conceptual Density Functional Theory: Toward an Alternative Understanding of Noncovalent Interactions	p. 395
Aromaticity and Chemical Reactivity	p. 419
Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications for Stability and Reactivity of Clusters	p. 439
Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems	p. 453
Predicting Chemical Reactivity and Bioactivity of Molecules from Structure	p. 479
Chemical Reactivity: Industrial Application	p. 503
Electronic Structure of Confined Atoms	p. 521
Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions	p. 539
Index	p. 563
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