Chemical Reactivity Theory: A Density Functional View

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.

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