Chemical Reactivity Theory: A Density Functional View
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Summary
The work of 65 eminent scientists from 13 countries, this book introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. The text examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity as well as fundamental aspects of DFT. Several chapters provide a review of the key global and local reactivity descriptors and their variations under different perturbations. While this volume is designed for readers with little or no prior knowledge of the subject, the breadth of the book and the expertise of the authors ensure that even experienced scientists will benefit from the information in these pages.
Table of Contents
How I Came about Working on Conceptual DFT, R.G. Parr
Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez
Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry
Concepts in Electron Density, B.M. Deb
Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P. Balanarayan
Time-Dependent Density Functional Theory of Many-Electron Systems, S.K. Ghosh
Exchange-Correlation Potential of Kohn-Sham Theory; A Physical Perspective, M.K. Harbola
Time-Dependent Density Functional Theory from a Bohmian Perspective, A.S. Sanz, X. Gimenez, J.M. Bofill, and S. Miret-Artes
Time-Independent Theories for a Single Excited State, A. Nagy, M. Levy, and P. Ayers
Spin-Polarized Density Functional Theory: Chemical Reactivity, R. Vargas and M. Galvan
The Hardness of Closed Systems, R.G. Pearson
Fukui Function and Local Softness as Reactivity Descriptors, A.K. Chandra and M.T. Nguyen
Electrophilicity, S. Liu
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, S. De and E.D. Jemmis
Atoms in Molecules and Population Analysis, P. Bultinck and P. Popelier
Molecular Quantum Similarity, P. Bultinck, S. Van Damme, and R. Carbo-Dorca
The Electrostatic Potential as a Guide to Molecular Interactive Behavior, P. Politzer and J.S. Murray
The Fukui Function, P. Ayers, W. Yang, and L.J. Bartolotti
The Shape Function, P. Ayers and A. Cedillo
An Introduction to the Electron Localization Function, ELF, P. Fuentealba, D. Guerra, and A. Savin
The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process, A. Toro-Labbe, S. Gutiérrez-Oliva, P. Politzer, and J.S. Murray
Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices, G. Lendvay
Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions, S. Giri, D.R. Roy, and P.K. Chattaraj
Reactivity and Polarisability Responses, P. Senet
External Field Effects and Chemical Reactivity, R. Kar and S. Pal
Solvent Effects and Chemical Reactivity, V. Subramanian
Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions, P. Geerlings
Aromaticity and Chemical Reactivity, E. Matito, J. Poater, M. Sola, and P.V.R. Schleyer
Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters, D.Y. Zubarev, A P. Sergeeva, and A.I. Boldyrev
Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems, R.F. Nalewajski
Predicting Chemical Reactivity and Bioactivity of Molecules from Structure, S.C. Basak, D. Mills, R. Natarajan, and B.D. Gute
Chemical Reactivity: Industrial Application, A. Chatterjee
Electronic Structure of Confined Atoms, J. Garza, R. Vargas, and K.D. Sen
Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions, F. De Proft, and D.J. Tozer
Editorial Reviews
…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
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