Chemical Reactivity Theory: A Density Functional View, 1st Edition (Hardback) book cover

Chemical Reactivity Theory

A Density Functional View, 1st Edition

Edited by Pratim Kumar Chattaraj

CRC Press

610 pages | 132 B/W Illus.

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pub: 2009-02-23
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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.


…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

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

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / Physical & Theoretical
SCIENCE / Chemistry / Industrial & Technical